NP-MRD: Showing NP-Card for rolloamide B (NP0034591)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 18:16:37 UTC

Updated at

2021-06-30 00:05:05 UTC

NP-MRD ID

NP0034591

Secondary Accession Numbers

None

Natural Product Identification

Common Name

rolloamide B

Provided By

JEOL Database JEOL Logo

Description

Rolloamide B belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. rolloamide B is found in Eurypon laughlini. rolloamide B was first documented in 2013 (PMID: 23435737). Based on a literature review very few articles have been published on Rolloamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120163D          

116119  0  0  0  0            999 V2000
    0.0720   -1.1663   -6.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.2551   -5.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2818   -0.8277   -4.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6347   -1.0105   -5.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.0899   -3.5682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1489    0.2408   -2.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    1.3507   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.2388   -1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    2.6824   -2.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    3.3238   -3.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8970    4.1874   -3.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8774    4.7324   -2.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2136    3.7084   -1.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    3.8407   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    4.8441    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.7439    0.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9848    3.1427    0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8563    2.1027    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.2945    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    0.3731    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    0.2455    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    1.0342    3.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    1.9596    2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.7120    2.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    2.1075    2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.3594    3.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.2582    1.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1513    2.1582    0.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0344    3.1348    1.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9926    2.4126    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    4.0175    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    0.3073    0.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.8859    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.4501    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.4952    2.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5153   -1.2282    3.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6866   -2.1694    3.4026 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9940   -3.4265    2.9039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7263   -2.9682    2.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -3.8946    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -5.0947    1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -3.4350    1.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6921   -3.7400    2.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8199   -5.2337    2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -2.8903    3.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7208   -3.0288    4.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -4.1684    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -3.8232   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -4.5964   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -2.4411   -1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740   -2.6478   -1.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3394   -1.5507   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.6494   -1.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -0.4557   -2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    0.1064   -2.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -1.2444   -7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -2.1712   -6.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.7636   -7.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    0.7202   -6.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.0844   -5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -1.8181   -4.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -0.0551   -5.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -1.4309   -4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -1.7031   -6.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.0737   -3.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.5852   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    2.4887   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    2.6156   -4.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    3.9634   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    4.9776   -4.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.5637   -3.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    4.9370   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    5.6491   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    1.7689    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    3.3766   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    4.0797    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    1.3963   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -0.2313    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429   -0.4603    3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    0.9420    4.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    2.5838    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    3.3728    2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.6626    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.7377    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    1.5149    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    3.7983    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.8752    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    1.6920    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    3.1269    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    4.7459    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030    3.4188    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    4.5753    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.5109   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -1.2089    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.2016    3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.5424    4.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -2.3505    4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -1.7657    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -4.1221    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -3.9504    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -2.3694    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -3.4487    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -5.5765    3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -5.4338    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -5.8520    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -3.1473    4.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.8361    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -2.8582    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.2944    5.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -4.0207    5.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -5.0792    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.9317   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375   -2.7741   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -3.5383   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154   -0.7572   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -1.9768   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
 54 55  2  0  0  0  0
 42 47  1  0  0  0  0
 42 40  1  0  0  0  0
 10 11  1  0  0  0  0
 42 43  1  0  0  0  0
 11 12  1  0  0  0  0
 43 44  1  0  0  0  0
 12 13  1  0  0  0  0
 43 45  1  0  0  0  0
 35 36  1  0  0  0  0
 45 46  1  0  0  0  0
 40 39  1  0  0  0  0
 36 37  1  0  0  0  0
 40 41  2  0  0  0  0
 54 53  1  0  0  0  0
 35 33  1  0  0  0  0
 49 48  2  0  0  0  0
 33 32  1  0  0  0  0
 48 50  1  0  0  0  0
 32 27  1  0  0  0  0
 50 53  1  0  0  0  0
 27 25  1  0  0  0  0
 37 38  1  0  0  0  0
 25 26  2  0  0  0  0
 48 47  1  0  0  0  0
 25 24  1  0  0  0  0
 38 39  1  0  0  0  0
 27 28  1  0  0  0  0
  5  3  1  0  0  0  0
 28 29  1  0  0  0  0
 13  9  1  0  0  0  0
 29 30  1  0  0  0  0
  3  4  1  0  0  0  0
 29 31  1  0  0  0  0
 39 35  1  0  0  0  0
 24 16  1  0  0  0  0
  3  2  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  1  0  0  0  0
 16 14  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
  7  9  1  0  0  0  0
 17 18  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  2  0  0  0  0
  7  8  2  0  0  0  0
 19 20  1  0  0  0  0
 54  5  1  0  0  0  0
 20 21  2  0  0  0  0
 50 51  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 51 52  1  0  0  0  0
 33 34  2  0  0  0  0
  9 67  1  1  0  0  0
 10 68  1  0  0  0  0
 10 69  1  0  0  0  0
 11 70  1  0  0  0  0
 11 71  1  0  0  0  0
 12 72  1  0  0  0  0
 12 73  1  0  0  0  0
 35 94  1  1  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
  5 65  1  6  0  0  0
  6 66  1  0  0  0  0
 50112  1  1  0  0  0
 53116  1  0  0  0  0
 47111  1  0  0  0  0
  3 61  1  1  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 52115  1  0  0  0  0
 42101  1  6  0  0  0
 43102  1  6  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 45106  1  0  0  0  0
 45107  1  0  0  0  0
 46108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
 32 93  1  0  0  0  0
 27 83  1  1  0  0  0
 24 82  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 86  1  1  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 16 74  1  6  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 19 77  1  0  0  0  0
 20 78  1  0  0  0  0
 21 79  1  0  0  0  0
 22 80  1  0  0  0  0
 23 81  1  0  0  0  0
M  END

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
    0.0720   -1.1663   -6.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.2551   -5.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.8277   -4.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6347   -1.0105   -5.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.0899   -3.5682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1489    0.2408   -2.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    1.3507   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.2388   -1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    2.6824   -2.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    3.3238   -3.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    4.1874   -3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    4.7324   -2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    3.7084   -1.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    3.8407   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    4.8441    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.7439    0.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9848    3.1427    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.1027    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.2945    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    0.3731    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    0.2455    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    1.0342    3.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    1.9596    2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.7120    2.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    2.1075    2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.3594    3.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.2582    1.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1513    2.1582    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    3.1348    1.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9926    2.4126    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    4.0175    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    0.3073    0.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.8859    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.4501    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.4952    2.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5153   -1.2282    3.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -2.1694    3.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -3.4265    2.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -2.9682    2.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -3.8946    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -5.0947    1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -3.4350    1.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6921   -3.7400    2.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8199   -5.2337    2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -2.8903    3.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -3.0288    4.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -4.1684    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -3.8232   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -4.5964   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -2.4411   -1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740   -2.6478   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394   -1.5507   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.6494   -1.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -0.4557   -2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    0.1064   -2.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -1.2444   -7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -2.1712   -6.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.7636   -7.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    0.7202   -6.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.0844   -5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -1.8181   -4.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -0.0551   -5.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -1.4309   -4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -1.7031   -6.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.0737   -3.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.5852   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    2.4887   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    2.6156   -4.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    3.9634   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    4.9776   -4.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.5637   -3.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    4.9370   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    5.6491   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    1.7689    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    3.3766   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    4.0797    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    1.3963   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -0.2313    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429   -0.4603    3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    0.9420    4.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    2.5838    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    3.3728    2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.6626    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.7377    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    1.5149    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    3.7983    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.8752    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    1.6920    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    3.1269    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    4.7459    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030    3.4188    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    4.5753    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.5109   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -1.2089    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.2016    3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.5424    4.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -2.3505    4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -1.7657    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -4.1221    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -3.9504    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -2.3694    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -3.4487    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -5.5765    3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -5.4338    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -5.8520    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -3.1473    4.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.8361    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -2.8582    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.2944    5.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -4.0207    5.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -5.0792    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.9317   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375   -2.7741   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -3.5383   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154   -0.7572   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -1.9768   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
 54 55  2  0
 42 47  1  0
 42 40  1  0
 10 11  1  0
 42 43  1  0
 11 12  1  0
 43 44  1  0
 12 13  1  0
 43 45  1  0
 35 36  1  0
 45 46  1  0
 40 39  1  0
 36 37  1  0
 40 41  2  0
 54 53  1  0
 35 33  1  0
 49 48  2  0
 33 32  1  0
 48 50  1  0
 32 27  1  0
 50 53  1  0
 27 25  1  0
 37 38  1  0
 25 26  2  0
 48 47  1  0
 25 24  1  0
 38 39  1  0
 27 28  1  0
  5  3  1  0
 28 29  1  0
 13  9  1  0
 29 30  1  0
  3  4  1  0
 29 31  1  0
 39 35  1  0
 24 16  1  0
  3  2  1  0
 16 17  1  0
  9 10  1  0
 16 14  1  0
 13 14  1  0
  2  1  1  0
 14 15  2  0
  7  9  1  0
 17 18  1  0
  7  6  1  0
 18 19  2  0
  7  8  2  0
 19 20  1  0
 54  5  1  0
 20 21  2  0
 50 51  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 51 52  1  0
 33 34  2  0
  9 67  1  1
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 35 94  1  1
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  0
 38100  1  0
  5 65  1  6
  6 66  1  0
 50112  1  1
 53116  1  0
 47111  1  0
  3 61  1  1
  4 62  1  0
  4 63  1  0
  4 64  1  0
  2 59  1  0
  2 60  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 42101  1  6
 43102  1  6
 44103  1  0
 44104  1  0
 44105  1  0
 45106  1  0
 45107  1  0
 46108  1  0
 46109  1  0
 46110  1  0
 32 93  1  0
 27 83  1  1
 24 82  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  1
 30 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
 16 74  1  6
 17 75  1  0
 17 76  1  0
 19 77  1  0
 20 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
M  END


  Mrv1652306202120163D          

116119  0  0  0  0            999 V2000
    0.0720   -1.1663   -6.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.2551   -5.7932 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2818   -0.8277   -4.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6347   -1.0105   -5.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.0899   -3.5682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1489    0.2408   -2.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    1.3507   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.2388   -1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    2.6824   -2.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    3.3238   -3.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8970    4.1874   -3.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8774    4.7324   -2.2224 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2136    3.7084   -1.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    3.8407   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    4.8441    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.7439    0.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9848    3.1427    0.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8563    2.1027    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.2945    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    0.3731    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    0.2455    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    1.0342    3.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    1.9596    2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.7120    2.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    2.1075    2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.3594    3.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.2582    1.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1513    2.1582    0.8735 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0344    3.1348    1.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9926    2.4126    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    4.0175    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    0.3073    0.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.8859    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.4501    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.4952    2.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5153   -1.2282    3.6460 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6866   -2.1694    3.4026 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9940   -3.4265    2.9039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7263   -2.9682    2.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -3.8946    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -5.0947    1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -3.4350    1.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6921   -3.7400    2.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8199   -5.2337    2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -2.8903    3.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7208   -3.0288    4.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -4.1684    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -3.8232   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -4.5964   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -2.4411   -1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740   -2.6478   -1.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3394   -1.5507   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.6494   -1.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -0.4557   -2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    0.1064   -2.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -1.2444   -7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -2.1712   -6.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.7636   -7.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    0.7202   -6.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.0844   -5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -1.8181   -4.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -0.0551   -5.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -1.4309   -4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -1.7031   -6.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.0737   -3.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.5852   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    2.4887   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    2.6156   -4.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    3.9634   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    4.9776   -4.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.5637   -3.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    4.9370   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    5.6491   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    1.7689    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    3.3766   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    4.0797    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    1.3963   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -0.2313    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429   -0.4603    3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    0.9420    4.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    2.5838    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    3.3728    2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.6626    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.7377    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    1.5149    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    3.7983    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.8752    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    1.6920    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    3.1269    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    4.7459    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030    3.4188    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    4.5753    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.5109   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -1.2089    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.2016    3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.5424    4.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -2.3505    4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -1.7657    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -4.1221    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -3.9504    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -2.3694    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -3.4487    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -5.5765    3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -5.4338    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -5.8520    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -3.1473    4.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.8361    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -2.8582    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.2944    5.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -4.0207    5.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -5.0792    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.9317   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375   -2.7741   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -3.5383   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154   -0.7572   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -1.9768   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
 54 55  2  0  0  0  0
 42 47  1  0  0  0  0
 42 40  1  0  0  0  0
 10 11  1  0  0  0  0
 42 43  1  0  0  0  0
 11 12  1  0  0  0  0
 43 44  1  0  0  0  0
 12 13  1  0  0  0  0
 43 45  1  0  0  0  0
 35 36  1  0  0  0  0
 45 46  1  0  0  0  0
 40 39  1  0  0  0  0
 36 37  1  0  0  0  0
 40 41  2  0  0  0  0
 54 53  1  0  0  0  0
 35 33  1  0  0  0  0
 49 48  2  0  0  0  0
 33 32  1  0  0  0  0
 48 50  1  0  0  0  0
 32 27  1  0  0  0  0
 50 53  1  0  0  0  0
 27 25  1  0  0  0  0
 37 38  1  0  0  0  0
 25 26  2  0  0  0  0
 48 47  1  0  0  0  0
 25 24  1  0  0  0  0
 38 39  1  0  0  0  0
 27 28  1  0  0  0  0
  5  3  1  0  0  0  0
 28 29  1  0  0  0  0
 13  9  1  0  0  0  0
 29 30  1  0  0  0  0
  3  4  1  0  0  0  0
 29 31  1  0  0  0  0
 39 35  1  0  0  0  0
 24 16  1  0  0  0  0
  3  2  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  1  0  0  0  0
 16 14  1  0  0  0  0
 13 14  1  0  0  0  0
  2  1  1  0  0  0  0
 14 15  2  0  0  0  0
  7  9  1  0  0  0  0
 17 18  1  0  0  0  0
  7  6  1  0  0  0  0
 18 19  2  0  0  0  0
  7  8  2  0  0  0  0
 19 20  1  0  0  0  0
 54  5  1  0  0  0  0
 20 21  2  0  0  0  0
 50 51  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 51 52  1  0  0  0  0
 33 34  2  0  0  0  0
  9 67  1  1  0  0  0
 10 68  1  0  0  0  0
 10 69  1  0  0  0  0
 11 70  1  0  0  0  0
 11 71  1  0  0  0  0
 12 72  1  0  0  0  0
 12 73  1  0  0  0  0
 35 94  1  1  0  0  0
 36 95  1  0  0  0  0
 36 96  1  0  0  0  0
 37 97  1  0  0  0  0
 37 98  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
  5 65  1  6  0  0  0
  6 66  1  0  0  0  0
 50112  1  1  0  0  0
 53116  1  0  0  0  0
 47111  1  0  0  0  0
  3 61  1  1  0  0  0
  4 62  1  0  0  0  0
  4 63  1  0  0  0  0
  4 64  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
 51113  1  0  0  0  0
 51114  1  0  0  0  0
 52115  1  0  0  0  0
 42101  1  6  0  0  0
 43102  1  6  0  0  0
 44103  1  0  0  0  0
 44104  1  0  0  0  0
 44105  1  0  0  0  0
 45106  1  0  0  0  0
 45107  1  0  0  0  0
 46108  1  0  0  0  0
 46109  1  0  0  0  0
 46110  1  0  0  0  0
 32 93  1  0  0  0  0
 27 83  1  1  0  0  0
 24 82  1  0  0  0  0
 28 84  1  0  0  0  0
 28 85  1  0  0  0  0
 29 86  1  1  0  0  0
 30 87  1  0  0  0  0
 30 88  1  0  0  0  0
 30 89  1  0  0  0  0
 31 90  1  0  0  0  0
 31 91  1  0  0  0  0
 31 92  1  0  0  0  0
 16 74  1  6  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 19 77  1  0  0  0  0
 20 78  1  0  0  0  0
 21 79  1  0  0  0  0
 22 80  1  0  0  0  0
 23 81  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H61N7O8/c1-7-24(5)32-38(53)43-29(22-48)35(50)45-33(25(6)8-2)40(55)47-19-13-16-30(47)36(51)41-27(20-23(3)4)34(49)42-28(21-26-14-10-9-11-15-26)39(54)46-18-12-17-31(46)37(52)44-32/h9-11,14-15,23-25,27-33,48H,7-8,12-13,16-22H2,1-6H3,(H,41,51)(H,42,49)(H,43,53)(H,44,52)(H,45,50)/t24-,25-,27-,28-,29-,30-,31-,32-,33-/m0/s1

> <INCHI_KEY>
ZJAXEZILCFJWHJ-ZSMJZHGMSA-N

> <FORMULA>
C40H61N7O8

> <MOLECULAR_WEIGHT>
767.969

> <EXACT_MASS>
767.458161952

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
81.705673593117

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15S,18S,21S,24S)-3-benzyl-15,21-bis[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosane-2,5,8,14,17,20,23-heptone

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.3173525039999996

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.009870021790727

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.574892908167753

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844399585612237

> <JCHEM_POLAR_SURFACE_AREA>
206.35

> <JCHEM_REFRACTIVITY>
203.4895000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15S,18S,21S,24S)-3-benzyl-15,21-bis[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosane-2,5,8,14,17,20,23-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
    0.0720   -1.1663   -6.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.2551   -5.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.8277   -4.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6347   -1.0105   -5.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.0899   -3.5682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1489    0.2408   -2.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    1.3507   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.2388   -1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    2.6824   -2.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    3.3238   -3.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    4.1874   -3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    4.7324   -2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    3.7084   -1.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    3.8407   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    4.8441    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.7439    0.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9848    3.1427    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.1027    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.2945    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    0.3731    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    0.2455    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    1.0342    3.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    1.9596    2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.7120    2.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    2.1075    2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.3594    3.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.2582    1.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1513    2.1582    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    3.1348    1.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9926    2.4126    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    4.0175    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    0.3073    0.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.8859    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.4501    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.4952    2.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5153   -1.2282    3.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -2.1694    3.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -3.4265    2.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -2.9682    2.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -3.8946    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -5.0947    1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -3.4350    1.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6921   -3.7400    2.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8199   -5.2337    2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -2.8903    3.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -3.0288    4.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -4.1684    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -3.8232   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -4.5964   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -2.4411   -1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740   -2.6478   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394   -1.5507   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.6494   -1.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -0.4557   -2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    0.1064   -2.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -1.2444   -7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -2.1712   -6.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.7636   -7.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    0.7202   -6.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.0844   -5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -1.8181   -4.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -0.0551   -5.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -1.4309   -4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -1.7031   -6.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.0737   -3.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.5852   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    2.4887   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    2.6156   -4.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    3.9634   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    4.9776   -4.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.5637   -3.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    4.9370   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    5.6491   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    1.7689    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    3.3766   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    4.0797    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    1.3963   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -0.2313    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429   -0.4603    3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    0.9420    4.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    2.5838    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    3.3728    2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.6626    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.7377    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    1.5149    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    3.7983    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.8752    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    1.6920    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    3.1269    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    4.7459    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030    3.4188    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    4.5753    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.5109   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -1.2089    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.2016    3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.5424    4.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -2.3505    4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -1.7657    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -4.1221    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -3.9504    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -2.3694    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -3.4487    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -5.5765    3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -5.4338    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -5.8520    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -3.1473    4.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.8361    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -2.8582    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.2944    5.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -4.0207    5.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -5.0792    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.9317   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375   -2.7741   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -3.5383   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154   -0.7572   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -1.9768   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
 54 55  2  0
 42 47  1  0
 42 40  1  0
 10 11  1  0
 42 43  1  0
 11 12  1  0
 43 44  1  0
 12 13  1  0
 43 45  1  0
 35 36  1  0
 45 46  1  0
 40 39  1  0
 36 37  1  0
 40 41  2  0
 54 53  1  0
 35 33  1  0
 49 48  2  0
 33 32  1  0
 48 50  1  0
 32 27  1  0
 50 53  1  0
 27 25  1  0
 37 38  1  0
 25 26  2  0
 48 47  1  0
 25 24  1  0
 38 39  1  0
 27 28  1  0
  5  3  1  0
 28 29  1  0
 13  9  1  0
 29 30  1  0
  3  4  1  0
 29 31  1  0
 39 35  1  0
 24 16  1  0
  3  2  1  0
 16 17  1  0
  9 10  1  0
 16 14  1  0
 13 14  1  0
  2  1  1  0
 14 15  2  0
  7  9  1  0
 17 18  1  0
  7  6  1  0
 18 19  2  0
  7  8  2  0
 19 20  1  0
 54  5  1  0
 20 21  2  0
 50 51  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 51 52  1  0
 33 34  2  0
  9 67  1  1
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 35 94  1  1
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  0
 38100  1  0
  5 65  1  6
  6 66  1  0
 50112  1  1
 53116  1  0
 47111  1  0
  3 61  1  1
  4 62  1  0
  4 63  1  0
  4 64  1  0
  2 59  1  0
  2 60  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 42101  1  6
 43102  1  6
 44103  1  0
 44104  1  0
 44105  1  0
 45106  1  0
 45107  1  0
 46108  1  0
 46109  1  0
 46110  1  0
 32 93  1  0
 27 83  1  1
 24 82  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  1
 30 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
 16 74  1  6
 17 75  1  0
 17 76  1  0
 19 77  1  0
 20 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.072  -1.166  -6.976  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.230  -0.255  -5.793  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.282  -0.828  -4.813  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.635  -1.010  -5.518  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.429   0.090  -3.568  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.149   0.241  -2.869  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.379   1.351  -2.278  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.477   1.239  -1.729  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.403   2.682  -2.292  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.357   3.324  -3.685  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.897   4.187  -3.637  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.877   4.732  -2.222  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.214   3.708  -1.431  0.00  0.00           N+0
HETATM   14  C   UNK     0       0.177   3.841  -0.059  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.649   4.844   0.487  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.501   2.744   0.786  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.985   3.143   0.930  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.856   2.103   1.596  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.704   1.295   0.828  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.555   0.373   1.440  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.566   0.246   2.826  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.721   1.034   3.602  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.873   1.960   2.991  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.152   2.712   2.107  0.00  0.00           N+0
HETATM   25  C   UNK     0       1.269   2.107   2.579  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.575   2.359   3.751  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.217   1.258   1.708  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.151   2.158   0.874  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.034   3.135   1.676  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.993   2.413   2.624  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.831   4.018   0.711  0.00  0.00           C+0
HETATM   32  N   UNK     0       1.528   0.307   0.839  0.00  0.00           N+0
HETATM   33  C   UNK     0       0.921  -0.886   1.050  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.507  -1.450   0.023  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.604  -1.495   2.455  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.515  -1.228   3.646  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.687  -2.169   3.403  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.994  -3.426   2.904  0.00  0.00           C+0
HETATM   39  N   UNK     0       0.726  -2.968   2.352  0.00  0.00           N+0
HETATM   40  C   UNK     0      -0.162  -3.895   1.860  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.138  -5.095   1.817  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.549  -3.435   1.356  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.692  -3.740   2.363  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.820  -5.234   2.699  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.551  -2.890   3.641  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.721  -3.029   4.607  0.00  0.00           C+0
HETATM   47  N   UNK     0      -1.751  -4.168   0.101  0.00  0.00           N+0
HETATM   48  C   UNK     0      -2.422  -3.823  -1.026  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.387  -4.596  -1.987  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.073  -2.441  -1.141  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.474  -2.648  -1.747  0.00  0.00           C+0
HETATM   52  O   UNK     0      -5.339  -1.551  -1.447  0.00  0.00           O+0
HETATM   53  N   UNK     0      -2.160  -1.649  -1.982  0.00  0.00           N+0
HETATM   54  C   UNK     0      -2.474  -0.456  -2.573  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.558   0.106  -2.420  0.00  0.00           O+0
HETATM   56  H   UNK     0      -0.782  -1.244  -7.655  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.345  -2.171  -6.639  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.911  -0.764  -7.553  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.561   0.720  -6.170  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.715  -0.084  -5.265  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.937  -1.818  -4.487  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.014  -0.055  -5.895  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.387  -1.431  -4.843  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.556  -1.703  -6.361  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.786   1.074  -3.884  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.428  -0.585  -2.736  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.425   2.489  -1.958  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.311   2.616  -4.515  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.237   3.963  -3.827  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.901   4.978  -4.393  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.786   3.564  -3.790  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.880   4.937  -1.834  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.280   5.649  -2.156  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.404   1.769   0.313  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.408   3.377  -0.055  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.072   4.080   1.498  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.737   1.396  -0.253  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.227  -0.231   0.835  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.243  -0.460   3.301  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.734   0.942   4.685  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.245   2.584   3.623  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.207   3.373   2.786  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.850   0.663   2.365  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.560   2.738   0.159  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.801   1.515   0.263  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.395   3.798   2.270  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.451   1.875   3.408  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.616   1.692   2.084  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.657   3.127   3.123  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.438   4.746   1.260  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.503   3.419   0.086  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.160   4.575   0.049  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.611   0.511  -0.159  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.424  -1.209   2.688  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.814  -0.202   3.815  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.001  -1.542   4.566  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.283  -2.350   4.301  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.348  -1.766   2.627  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.783  -4.122   3.724  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.575  -3.950   2.139  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.541  -2.369   1.129  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.633  -3.449   1.875  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.995  -5.577   3.332  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.753  -5.434   3.235  0.00  0.00           H+0
HETATM  105  H   UNK     0      -2.841  -5.852   1.796  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.628  -3.147   4.173  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.474  -1.836   3.358  0.00  0.00           H+0
HETATM  108  H   UNK     0      -4.675  -2.858   4.100  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.629  -2.294   5.414  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.745  -4.021   5.068  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.298  -5.079   0.051  0.00  0.00           H+0
HETATM  112  H   UNK     0      -3.154  -1.932  -0.180  0.00  0.00           H+0
HETATM  113  H   UNK     0      -4.438  -2.774  -2.834  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.951  -3.538  -1.323  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.915  -0.757  -1.843  0.00  0.00           H+0
HETATM  116  H   UNK     0      -1.200  -1.977  -2.032  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1   59   60                                             
CONECT    3    5    4    2   61                                             
CONECT    4    3   62   63   64                                             
CONECT    5    3   54    6   65                                             
CONECT    6    7    5   66                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   13   10    7   67                                             
CONECT   10   11    9   68   69                                             
CONECT   11   10   12   70   71                                             
CONECT   12   11   13   72   73                                             
CONECT   13   12    9   14                                                  
CONECT   14   16   13   15                                                  
CONECT   15   14                                                            
CONECT   16   24   17   14   74                                             
CONECT   17   16   18   75   76                                             
CONECT   18   17   19   23                                                  
CONECT   19   18   20   77                                                  
CONECT   20   19   21   78                                                  
CONECT   21   20   22   79                                                  
CONECT   22   21   23   80                                                  
CONECT   23   22   18   81                                                  
CONECT   24   25   16   82                                                  
CONECT   25   27   26   24                                                  
CONECT   26   25                                                            
CONECT   27   32   25   28   83                                             
CONECT   28   27   29   84   85                                             
CONECT   29   28   30   31   86                                             
CONECT   30   29   87   88   89                                             
CONECT   31   29   90   91   92                                             
CONECT   32   33   27   93                                                  
CONECT   33   35   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36   33   39   94                                             
CONECT   36   35   37   95   96                                             
CONECT   37   36   38   97   98                                             
CONECT   38   37   39   99  100                                             
CONECT   39   40   38   35                                                  
CONECT   40   42   39   41                                                  
CONECT   41   40                                                            
CONECT   42   47   40   43  101                                             
CONECT   43   42   44   45  102                                             
CONECT   44   43  103  104  105                                             
CONECT   45   43   46  106  107                                             
CONECT   46   45  108  109  110                                             
CONECT   47   42   48  111                                                  
CONECT   48   49   50   47                                                  
CONECT   49   48                                                            
CONECT   50   48   53   51  112                                             
CONECT   51   50   52  113  114                                             
CONECT   52   51  115                                                       
CONECT   53   54   50  116                                                  
CONECT   54   55   53    5                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   16                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   19                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   30                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   31                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   44                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   45                                                            
CONECT  108   46                                                            
CONECT  109   46                                                            
CONECT  110   46                                                            
CONECT  111   47                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  238    0
END

RDKit          3D

116119  0  0  0  0  0  0  0  0999 V2000
    0.0720   -1.1663   -6.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299   -0.2551   -5.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.8277   -4.8134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6347   -1.0105   -5.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.0899   -3.5682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1489    0.2408   -2.8692 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3788    1.3507   -2.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770    1.2388   -1.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    2.6824   -2.2920 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    3.3238   -3.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970    4.1874   -3.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774    4.7324   -2.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136    3.7084   -1.4312 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773    3.8407   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492    4.8441    0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.7439    0.7864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9848    3.1427    0.9298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8563    2.1027    1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    1.2945    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    0.3731    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5663    0.2455    2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    1.0342    3.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8727    1.9596    2.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1521    2.7120    2.1068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    2.1075    2.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753    2.3594    3.7505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.2582    1.7081 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1513    2.1582    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0344    3.1348    1.6763 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9926    2.4126    2.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    4.0175    0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    0.3073    0.8390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -0.8859    1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.4501    0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035   -1.4952    2.4547 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5153   -1.2282    3.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -2.1694    3.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -3.4265    2.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -2.9682    2.3524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -3.8946    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1376   -5.0947    1.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5486   -3.4350    1.3559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6921   -3.7400    2.3628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8199   -5.2337    2.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -2.8903    3.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -3.0288    4.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7508   -4.1684    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219   -3.8232   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869   -4.5964   -1.9868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -2.4411   -1.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4740   -2.6478   -1.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394   -1.5507   -1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.6494   -1.9816 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -0.4557   -2.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    0.1064   -2.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -1.2444   -7.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3447   -2.1712   -6.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.7636   -7.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613    0.7202   -6.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150   -0.0844   -5.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -1.8181   -4.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -0.0551   -5.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3868   -1.4309   -4.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -1.7031   -6.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    1.0737   -3.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4276   -0.5852   -2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4254    2.4887   -1.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3112    2.6156   -4.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370    3.9634   -3.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    4.9776   -4.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    3.5637   -3.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801    4.9370   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2804    5.6491   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042    1.7689    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    3.3766   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724    4.0797    1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374    1.3963   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266   -0.2313    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429   -0.4603    3.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344    0.9420    4.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    2.5838    3.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069    3.3728    2.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.6626    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5603    2.7377    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010    1.5149    0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3947    3.7983    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.8752    3.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    1.6920    2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    3.1269    3.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    4.7459    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5030    3.4188    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    4.5753    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.5109   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243   -1.2089    2.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143   -0.2016    3.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0013   -1.5424    4.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2833   -2.3505    4.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478   -1.7657    2.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -4.1221    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -3.9504    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -2.3694    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328   -3.4487    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9951   -5.5765    3.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534   -5.4338    3.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -5.8520    1.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6278   -3.1473    4.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -1.8361    3.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -2.8582    4.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288   -2.2944    5.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7446   -4.0207    5.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2978   -5.0792    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1540   -1.9317   -0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4375   -2.7741   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -3.5383   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9154   -0.7572   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000   -1.9768   -2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
 54 55  2  0
 42 47  1  0
 42 40  1  0
 10 11  1  0
 42 43  1  0
 11 12  1  0
 43 44  1  0
 12 13  1  0
 43 45  1  0
 35 36  1  0
 45 46  1  0
 40 39  1  0
 36 37  1  0
 40 41  2  0
 54 53  1  0
 35 33  1  0
 49 48  2  0
 33 32  1  0
 48 50  1  0
 32 27  1  0
 50 53  1  0
 27 25  1  0
 37 38  1  0
 25 26  2  0
 48 47  1  0
 25 24  1  0
 38 39  1  0
 27 28  1  0
  5  3  1  0
 28 29  1  0
 13  9  1  0
 29 30  1  0
  3  4  1  0
 29 31  1  0
 39 35  1  0
 24 16  1  0
  3  2  1  0
 16 17  1  0
  9 10  1  0
 16 14  1  0
 13 14  1  0
  2  1  1  0
 14 15  2  0
  7  9  1  0
 17 18  1  0
  7  6  1  0
 18 19  2  0
  7  8  2  0
 19 20  1  0
 54  5  1  0
 20 21  2  0
 50 51  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 51 52  1  0
 33 34  2  0
  9 67  1  1
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 35 94  1  1
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  0
 38100  1  0
  5 65  1  6
  6 66  1  0
 50112  1  1
 53116  1  0
 47111  1  0
  3 61  1  1
  4 62  1  0
  4 63  1  0
  4 64  1  0
  2 59  1  0
  2 60  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
 51113  1  0
 51114  1  0
 52115  1  0
 42101  1  6
 43102  1  6
 44103  1  0
 44104  1  0
 44105  1  0
 45106  1  0
 45107  1  0
 46108  1  0
 46109  1  0
 46110  1  0
 32 93  1  0
 27 83  1  1
 24 82  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  1
 30 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 31 92  1  0
 16 74  1  6
 17 75  1  0
 17 76  1  0
 19 77  1  0
 20 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₁N₇O₈

Average Mass

767.9690 Da

Monoisotopic Mass

767.45816 Da

IUPAC Name

(3S,6S,9S,15S,18S,21S,24S)-3-benzyl-15,21-bis[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosane-2,5,8,14,17,20,23-heptone

Traditional Name

(3S,6S,9S,15S,18S,21S,24S)-3-benzyl-15,21-bis[(2S)-butan-2-yl]-18-(hydroxymethyl)-6-(2-methylpropyl)-1,4,7,13,16,19,22-heptaazatricyclo[22.3.0.0^{9,13}]heptacosane-2,5,8,14,17,20,23-heptone

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C1=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C2([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H61N7O8/c1-7-24(5)32-38(53)43-29(22-48)35(50)45-33(25(6)8-2)40(55)47-19-13-16-30(47)36(51)41-27(20-23(3)4)34(49)42-28(21-26-14-10-9-11-15-26)39(54)46-18-12-17-31(46)37(52)44-32/h9-11,14-15,23-25,27-33,48H,7-8,12-13,16-22H2,1-6H3,(H,41,51)(H,42,49)(H,43,53)(H,44,52)(H,45,50)/t24-,25-,27-,28-,29-,30-,31-,32-,33-/m0/s1

InChI Key

ZJAXEZILCFJWHJ-ZSMJZHGMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Prosuberites laughlini	JEOL database	Williams, D. E., et al, J. Nat. Prod. 72, 1253 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.98	ALOGPS
logP	1.32	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.57	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	206.35 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	203.49 m³·mol⁻¹	ChemAxon
Polarizability	81.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44233194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

El Khatib M, Elagawany M, Caliskan E, Davis EF, Faidallah HM, El-feky SA, Katritzky AR: Total synthesis of cyclic heptapeptide Rolloamide B. Chem Commun (Camb). 2013 Apr 4;49(26):2631-3. doi: 10.1039/c3cc39291k. [PubMed:23435737 ]
Williams, D. E., et al. (2009). Williams, D. E., et al, J. Nat. Prod. 72, 1253 (2009). J. Nat. Prod..

Showing NP-Card for rolloamide B (NP0034591)

MOL for NP0034591 (rolloamide B)

3D MOL for NP0034591 (rolloamide B)

3D SDF for NP0034591 (rolloamide B)

3D-SDF for NP0034591 (rolloamide B)

PDB for NP0034591 (rolloamide B)

3D PDB for NP0034591 (rolloamide B)

SMILES for NP0034591 (rolloamide B)

INCHI for NP0034591 (rolloamide B)

Structure for NP0034591 (rolloamide B)

3D Structure for NP0034591 (rolloamide B)