NP-MRD: Showing NP-Card for Thermolide F (NP0011316)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:03:00 UTC

Updated at

2021-07-15 17:08:34 UTC

NP-MRD ID

NP0011316

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thermolide F

Provided By

NPAtlas

Description

Thermolide F belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Thermolide F is found in Talaromyces. Thermolide F was first documented in 2014 (PMID: 24999817). Based on a literature review very few articles have been published on Thermolide F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121373D          

101101  0  0  0  0            999 V2000
   -0.3455   -1.2602   -3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -0.7072   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.5399   -2.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.5303   -1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.9655   -0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4063   -1.4622    0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1668   -0.9338    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.9497    0.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8209   -1.3365    1.5934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8289   -2.8781    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -0.8927    1.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6983   -1.5320    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -2.3497   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -3.6291   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -1.8262   -0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6615   -2.6493   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016   -1.8662    0.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562   -0.8812    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.6273    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7266   -0.1356    0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1177    1.0393   -0.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1999    1.8541   -1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    1.8657    0.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0897    2.4523   -0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7255    1.8673   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    2.4642    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7341    2.9826   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.1883    1.4512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2310    0.6354    1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3876    1.0954    2.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.5566   -1.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2224   -3.0803   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -1.0962   -0.5062 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8660    0.3899   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1607    0.6479   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.6032    0.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5788    0.1893    1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    1.9745    0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0825    2.6784   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    1.9705    1.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7218    1.0051    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    3.2206    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -1.4672   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -2.2332   -4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -0.5228   -4.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    0.0993   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.5776    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.0517    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -0.6077    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.7416    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    0.1124    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.4029   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -0.9828    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -3.2478    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.2487    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -3.2624    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.1264    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.7971   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -3.6198   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7422   -2.8364   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   -2.1175   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -2.7170    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6109    0.2579    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2207   -0.8382   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796    0.8221   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    1.8912   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    1.3329    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    2.7528    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    3.5438   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525    2.2846   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    3.3063    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    3.1906    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    2.3788   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    3.9933   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.3647    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    0.3953    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    0.9725    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    2.1268    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.4911    3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.2116    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.3407   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -3.5918   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -3.3733   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -3.4095   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.6448   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -1.3409    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    0.9313   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1669   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.5667   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    0.7420   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091   -0.1623   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.9702    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    2.6037    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    2.9949   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.6616   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    2.1780   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.6402    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097   -0.0556    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749    1.2541    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    1.1369    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    3.2761    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 29 11  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  6  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  1  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  1  0  0  0
 15 58  1  6  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  6  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  6  0  0  0
 25 70  1  0  0  0  0
 26 71  1  1  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  6  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  6  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 87  1  1  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 36 91  1  6  0  0  0
 37 92  1  0  0  0  0
 38 93  1  1  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 40 97  1  1  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 42101  1  0  0  0  0
M  END

     RDKit          3D

101101  0  0  0  0  0  0  0  0999 V2000
   -0.3455   -1.2602   -3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -0.7072   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.5399   -2.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.5303   -1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.9655   -0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4063   -1.4622    0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1668   -0.9338    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.9497    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -1.3365    1.5934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8289   -2.8781    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -0.8927    1.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6983   -1.5320    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -2.3497   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -3.6291   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -1.8262   -0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6615   -2.6493   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016   -1.8662    0.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562   -0.8812    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.6273    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7266   -0.1356    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    1.0393   -0.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1999    1.8541   -1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    1.8657    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    2.4523   -0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7255    1.8673   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    2.4642    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7341    2.9826   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.1883    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    0.6354    1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3876    1.0954    2.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.5566   -1.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2224   -3.0803   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -1.0962   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.3899   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1607    0.6479   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.6032    0.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5788    0.1893    1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    1.9745    0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0825    2.6784   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    1.9705    1.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7218    1.0051    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    3.2206    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -1.4672   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -2.2332   -4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -0.5228   -4.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    0.0993   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.5776    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.0517    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -0.6077    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.7416    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    0.1124    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.4029   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -0.9828    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -3.2478    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.2487    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -3.2624    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.1264    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.7971   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -3.6198   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7422   -2.8364   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   -2.1175   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -2.7170    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6109    0.2579    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2207   -0.8382   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796    0.8221   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    1.8912   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    1.3329    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    2.7528    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    3.5438   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525    2.2846   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    3.3063    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    3.1906    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    2.3788   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    3.9933   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.3647    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    0.3953    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    0.9725    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    2.1268    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.4911    3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.2116    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.3407   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -3.5918   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -3.3733   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -3.4095   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.6448   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -1.3409    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    0.9313   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1669   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.5667   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    0.7420   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091   -0.1623   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.9702    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    2.6037    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    2.9949   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.6616   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    2.1780   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.6402    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097   -0.0556    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749    1.2541    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    1.1369    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    3.2761    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 29 11  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  6
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  1
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  1
 15 58  1  6
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  6
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 26 71  1  1
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  1
 35 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  6
 37 92  1  0
 38 93  1  1
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  1
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
M  END


  Mrv1652307012121373D          

101101  0  0  0  0            999 V2000
   -0.3455   -1.2602   -3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -0.7072   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.5399   -2.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.5303   -1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.9655   -0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4063   -1.4622    0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1668   -0.9338    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.9497    0.3897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8209   -1.3365    1.5934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8289   -2.8781    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -0.8927    1.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6983   -1.5320    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -2.3497   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -3.6291   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -1.8262   -0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6615   -2.6493   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016   -1.8662    0.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562   -0.8812    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.6273    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7266   -0.1356    0.0978 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1177    1.0393   -0.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1999    1.8541   -1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    1.8657    0.3940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0897    2.4523   -0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7255    1.8673   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    2.4642    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7341    2.9826   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.1883    1.4512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2310    0.6354    1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3876    1.0954    2.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.5566   -1.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2224   -3.0803   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -1.0962   -0.5062 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8660    0.3899   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1607    0.6479   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.6032    0.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5788    0.1893    1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    1.9745    0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0825    2.6784   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    1.9705    1.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7218    1.0051    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    3.2206    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -1.4672   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -2.2332   -4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -0.5228   -4.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    0.0993   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.5776    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.0517    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -0.6077    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.7416    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    0.1124    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.4029   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -0.9828    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -3.2478    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.2487    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -3.2624    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.1264    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.7971   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -3.6198   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7422   -2.8364   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   -2.1175   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -2.7170    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6109    0.2579    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2207   -0.8382   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796    0.8221   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    1.8912   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    1.3329    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    2.7528    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    3.5438   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525    2.2846   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    3.3063    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    3.1906    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    2.3788   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    3.9933   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.3647    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    0.3953    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    0.9725    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    2.1268    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.4911    3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.2116    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.3407   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -3.5918   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -3.3733   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -3.4095   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.6448   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -1.3409    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    0.9313   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1669   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.5667   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    0.7420   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091   -0.1623   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.9702    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    2.6037    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    2.9949   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.6616   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    2.1780   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.6402    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097   -0.0556    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749    1.2541    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    1.1369    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    3.2761    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 29 11  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  5 46  1  1  0  0  0
  6 47  1  6  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  1  1  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 10 56  1  0  0  0  0
 11 57  1  1  0  0  0
 15 58  1  6  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 65  1  6  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 69  1  6  0  0  0
 25 70  1  0  0  0  0
 26 71  1  1  0  0  0
 27 72  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  6  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  6  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 32 84  1  0  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
 34 87  1  1  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 35 90  1  0  0  0  0
 36 91  1  6  0  0  0
 37 92  1  0  0  0  0
 38 93  1  1  0  0  0
 39 94  1  0  0  0  0
 39 95  1  0  0  0  0
 39 96  1  0  0  0  0
 40 97  1  1  0  0  0
 41 98  1  0  0  0  0
 41 99  1  0  0  0  0
 41100  1  0  0  0  0
 42101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011316

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)[C@]([H])(N([H])C(=O)C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H59NO9/c1-16-11-18(3)31(42-32(40)23(8)33-28(38)15-26(36)14-27(16)37)21(6)13-20(5)30(41-25(10)35)19(4)12-17(2)29(39)22(7)24(9)34/h16-24,26-27,29-31,34,36-37,39H,11-15H2,1-10H3,(H,33,38)/t16-,17+,18-,19-,20+,21+,22-,23-,24-,26+,27+,29+,30-,31-/m1/s1

> <INCHI_KEY>
QZLGIODWRGGKBZ-FLZSYNRXSA-N

> <FORMULA>
C32H59NO9

> <MOLECULAR_WEIGHT>
601.822

> <EXACT_MASS>
601.418982484

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
67.76698211443227

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridecan-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl acetate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.8851500486666652

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.300132092008845

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.33857486578905

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1606418313661697

> <JCHEM_POLAR_SURFACE_AREA>
162.61999999999998

> <JCHEM_REFRACTIVITY>
159.54310000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridecan-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101101  0  0  0  0  0  0  0  0999 V2000
   -0.3455   -1.2602   -3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -0.7072   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.5399   -2.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.5303   -1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.9655   -0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4063   -1.4622    0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1668   -0.9338    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.9497    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -1.3365    1.5934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8289   -2.8781    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -0.8927    1.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6983   -1.5320    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -2.3497   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -3.6291   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -1.8262   -0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6615   -2.6493   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016   -1.8662    0.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562   -0.8812    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.6273    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7266   -0.1356    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    1.0393   -0.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1999    1.8541   -1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    1.8657    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    2.4523   -0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7255    1.8673   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    2.4642    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7341    2.9826   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.1883    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    0.6354    1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3876    1.0954    2.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.5566   -1.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2224   -3.0803   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -1.0962   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.3899   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1607    0.6479   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.6032    0.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5788    0.1893    1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    1.9745    0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0825    2.6784   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    1.9705    1.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7218    1.0051    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    3.2206    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -1.4672   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -2.2332   -4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -0.5228   -4.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    0.0993   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.5776    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.0517    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -0.6077    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.7416    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    0.1124    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.4029   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -0.9828    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -3.2478    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.2487    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -3.2624    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.1264    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.7971   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -3.6198   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7422   -2.8364   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   -2.1175   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -2.7170    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6109    0.2579    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2207   -0.8382   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796    0.8221   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    1.8912   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    1.3329    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    2.7528    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    3.5438   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525    2.2846   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    3.3063    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    3.1906    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    2.3788   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    3.9933   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.3647    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    0.3953    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    0.9725    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    2.1268    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.4911    3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.2116    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.3407   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -3.5918   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -3.3733   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -3.4095   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.6448   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -1.3409    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    0.9313   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1669   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.5667   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    0.7420   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091   -0.1623   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.9702    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    2.6037    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    2.9949   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.6616   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    2.1780   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.6402    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097   -0.0556    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749    1.2541    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    1.1369    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    3.2761    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 29 11  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  6
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  1
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  1
 15 58  1  6
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  6
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 26 71  1  1
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  1
 35 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  6
 37 92  1  0
 38 93  1  1
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  1
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.346  -1.260  -3.948  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.523  -0.707  -2.876  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.720   0.540  -2.756  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.152  -1.530  -1.969  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.012  -0.966  -0.910  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.406  -1.462   0.400  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.167  -0.934   1.562  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.019  -0.950   0.390  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.821  -1.337   1.593  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.829  -2.878   1.605  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.271  -0.893   1.338  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.698  -1.532   0.203  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.700  -2.350  -0.139  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.622  -3.629  -0.196  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.048  -1.826  -0.500  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.662  -2.649  -1.626  0.00  0.00           C+0
HETATM   17  N   UNK     0      -5.902  -1.866   0.670  0.00  0.00           N+0
HETATM   18  C   UNK     0      -6.856  -0.881   1.027  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.961  -0.627   2.259  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.727  -0.136   0.098  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.118   1.039  -0.579  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.200   1.854  -1.009  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.328   1.866   0.394  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.090   2.452  -0.190  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.726   1.867  -1.425  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.914   2.464   0.756  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.734   2.983  -0.046  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.639   1.188   1.451  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.231   0.635   1.263  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.388   1.095   2.435  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.348  -1.557  -1.238  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.222  -3.080  -1.109  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.532  -1.096  -0.506  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.866   0.390  -0.646  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.161   0.648  -2.091  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.054   0.603   0.241  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.579   0.189   1.538  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.587   1.974   0.356  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.082   2.678  -0.834  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.597   1.970   1.509  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.722   1.005   1.245  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.129   3.221   1.736  0.00  0.00           O+0
HETATM   43  H   UNK     0      -1.372  -1.467  -3.615  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.057  -2.233  -4.345  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.334  -0.523  -4.774  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.987   0.099  -1.056  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.391  -2.578   0.418  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.782  -0.052   1.402  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.448  -0.608   2.392  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.792  -1.742   2.039  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.035   0.112   0.161  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.576  -1.403  -0.488  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.466  -0.983   2.555  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.034  -3.248   2.195  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.753  -3.249   2.089  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.714  -3.262   0.578  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.855  -1.126   2.271  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.959  -0.797  -0.913  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.139  -3.620  -1.639  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.742  -2.836  -1.386  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.651  -2.118  -2.599  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.773  -2.717   1.285  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.611   0.258   0.674  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.221  -0.838  -0.645  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.580   0.822  -1.522  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.901   1.891  -0.312  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.092   1.333   1.333  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.944   2.753   0.754  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.243   3.544  -0.464  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.253   2.285  -2.168  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.140   3.306   1.480  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.843   3.191   0.578  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.523   2.379  -0.929  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.062   3.993  -0.433  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.783   1.365   2.559  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.369   0.395   1.201  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.762   0.973   0.348  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.758   2.127   2.719  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.608   0.491   3.355  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.329   1.212   2.224  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.449  -1.341  -2.370  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.015  -3.592  -1.691  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.362  -3.373  -0.051  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.207  -3.410  -1.411  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.468  -1.645  -0.880  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.542  -1.341   0.573  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.962   0.931  -0.297  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.885  -0.167  -2.787  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.678   1.567  -2.494  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.280   0.742  -2.259  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.809  -0.162  -0.017  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.222   0.970   2.017  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.738   2.604   0.774  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.344   2.995  -1.565  0.00  0.00           H+0
HETATM   95  H   UNK     0       7.579   3.662  -0.519  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.915   2.178  -1.382  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.104   1.640   2.448  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.410  -0.056   1.269  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.275   1.254   0.304  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.455   1.137   2.067  0.00  0.00           H+0
HETATM  101  H   UNK     0       9.096   3.276   1.470  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   31   46                                             
CONECT    6    5    7    8   47                                             
CONECT    7    6   48   49   50                                             
CONECT    8    6    9   51   52                                             
CONECT    9    8   10   11   53                                             
CONECT   10    9   54   55   56                                             
CONECT   11    9   12   29   57                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17   58                                             
CONECT   16   15   59   60   61                                             
CONECT   17   15   18   62                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   63   64                                             
CONECT   21   20   22   23   65                                             
CONECT   22   21   66                                                       
CONECT   23   21   24   67   68                                             
CONECT   24   23   25   26   69                                             
CONECT   25   24   70                                                       
CONECT   26   24   27   28   71                                             
CONECT   27   26   72   73   74                                             
CONECT   28   26   29   75   76                                             
CONECT   29   28   30   11   77                                             
CONECT   30   29   78   79   80                                             
CONECT   31    5   32   33   81                                             
CONECT   32   31   82   83   84                                             
CONECT   33   31   34   85   86                                             
CONECT   34   33   35   36   87                                             
CONECT   35   34   88   89   90                                             
CONECT   36   34   37   38   91                                             
CONECT   37   36   92                                                       
CONECT   38   36   39   40   93                                             
CONECT   39   38   94   95   96                                             
CONECT   40   38   41   42   97                                             
CONECT   41   40   98   99  100                                             
CONECT   42   40  101                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    5                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   15                                                            
CONECT   59   16                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   20                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   27                                                            
CONECT   75   28                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   41                                                            
CONECT  101   42                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  202    0
END

RDKit          3D

101101  0  0  0  0  0  0  0  0999 V2000
   -0.3455   -1.2602   -3.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -0.7072   -2.8762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.5399   -2.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -1.5303   -1.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -0.9655   -0.9104 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4063   -1.4622    0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1668   -0.9338    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.9497    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209   -1.3365    1.5934 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8289   -2.8781    1.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714   -0.8927    1.3378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6983   -1.5320    0.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6995   -2.3497   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -3.6291   -0.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481   -1.8262   -0.4999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6615   -2.6493   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9016   -1.8662    0.6695 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562   -0.8812    1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9614   -0.6273    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7266   -0.1356    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1177    1.0393   -0.5788 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1999    1.8541   -1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277    1.8657    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0897    2.4523   -0.1901 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7255    1.8673   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    2.4642    0.7557 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7341    2.9826   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6392    1.1883    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    0.6354    1.2632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3876    1.0954    2.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -1.5566   -1.2379 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2224   -3.0803   -1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -1.0962   -0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    0.3899   -0.6457 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1607    0.6479   -2.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0540    0.6032    0.2411 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5788    0.1893    1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5870    1.9745    0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0825    2.6784   -0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5966    1.9705    1.5089 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7218    1.0051    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1293    3.2206    1.7358 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721   -1.4672   -3.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -2.2332   -4.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -0.5228   -4.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868    0.0993   -1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3913   -2.5776    0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.0517    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4485   -0.6077    2.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7915   -1.7416    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    0.1124    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757   -1.4029   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655   -0.9828    2.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -3.2478    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7533   -3.2487    2.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -3.2624    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -1.1264    2.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9587   -0.7971   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -3.6198   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7422   -2.8364   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6506   -2.1175   -2.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7729   -2.7170    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6109    0.2579    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2207   -0.8382   -0.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5796    0.8221   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014    1.8912   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917    1.3329    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    2.7528    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2432    3.5438   -0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2525    2.2846   -2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    3.3063    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8426    3.1906    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228    2.3788   -0.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0620    3.9933   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7829    1.3647    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    0.3953    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    0.9725    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7578    2.1268    2.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.4911    3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3292    1.2116    2.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492   -1.3407   -2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0149   -3.5918   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617   -3.3733   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071   -3.4095   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4679   -1.6448   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5417   -1.3409    0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    0.9313   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850   -0.1669   -2.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.5667   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2804    0.7420   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091   -0.1623   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.9702    2.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    2.6037    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3441    2.9949   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.6616   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154    2.1780   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035    1.6402    2.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097   -0.0556    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2749    1.2541    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4554    1.1369    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    3.2761    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
  5 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 29 11  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  5 46  1  1
  6 47  1  6
  7 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  1
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  1
 15 58  1  6
 16 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  0
 20 63  1  0
 20 64  1  0
 21 65  1  6
 22 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 26 71  1  1
 27 72  1  0
 27 73  1  0
 27 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  6
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 34 87  1  1
 35 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  6
 37 92  1  0
 38 93  1  1
 39 94  1  0
 39 95  1  0
 39 96  1  0
 40 97  1  1
 41 98  1  0
 41 99  1  0
 41100  1  0
 42101  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,4S,5R,6R,8S,9S,10R,11R)-9,11-Dihydroxy-4,6,8,10-tetramethyl-2-[(3R,7S,9S,10R,12R,13R)-5,7,9-trihydroxy-3,10,12-trimethyl-2-oxo-1-oxa-4-azacyclotridec-4-en-13-yl]dodecan-5-yl acetic acid	Generator

Chemical Formula

C₃₂H₅₉NO₉

Average Mass

601.8220 Da

Monoisotopic Mass

601.41898 Da

IUPAC Name

(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridecan-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl acetate

Traditional Name

(2S,4S,5R,6R,8S,9S,10R,11R)-2-[(3R,7S,9S,10R,12R,13R)-7,9-dihydroxy-3,10,12-trimethyl-2,5-dioxo-1-oxa-4-azacyclotridecan-13-yl]-9,11-dihydroxy-4,6,8,10-tetramethyldodecan-5-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)[C@@H](OC(C)=O)[C@@H](C)C[C@H](C)[C@@H]1OC(=O)[C@@H](C)NC(=O)C[C@@H](O)C[C@H](O)[C@H](C)C[C@H]1C

InChI Identifier

InChI=1S/C32H59NO9/c1-16-11-18(3)31(42-32(40)23(8)33-28(38)15-26(36)14-27(16)37)21(6)13-20(5)30(41-25(10)35)19(4)12-17(2)29(39)22(7)24(9)34/h16-24,26-27,29-31,34,36-37,39H,11-15H2,1-10H3,(H,33,38)/t16-,17+,18-,19-,20+,21+,22-,23-,24-,26+,27+,29+,30-,31-/m1/s1

InChI Key

QZLGIODWRGGKBZ-FLZSYNRXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Talaromyces	NPAtlas	23210772

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Alpha-amino acid ester
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Cyclic carboximidic acid
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Polyol
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	2.26	ALOGPS
logP	2.89	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.34	ChemAxon
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.62 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	159.54 m³·mol⁻¹	ChemAxon
Polarizability	67.77 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009753

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585797

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Niu X, Chen L, Yue Q, Wang B, Zhang J, Zhu C, Zhang K, Bills GF, An Z: Characterization of thermolide biosynthetic genes and a new thermolide from sister thermophilic fungi. Org Lett. 2014 Jul 18;16(14):3744-7. doi: 10.1021/ol501595z. Epub 2014 Jul 7. [PubMed:24999817 ]

Showing NP-Card for Thermolide F (NP0011316)

MOL for NP0011316 (Thermolide F)

3D MOL for NP0011316 (Thermolide F)

3D SDF for NP0011316 (Thermolide F)

3D-SDF for NP0011316 (Thermolide F)

PDB for NP0011316 (Thermolide F)

3D PDB for NP0011316 (Thermolide F)

SMILES for NP0011316 (Thermolide F)

INCHI for NP0011316 (Thermolide F)

Structure for NP0011316 (Thermolide F)

3D Structure for NP0011316 (Thermolide F)