NP-MRD: Showing NP-Card for 3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione (NP0244205)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-07 04:56:32 UTC

Updated at

2022-09-07 04:56:32 UTC

NP-MRD ID

NP0244205

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione

Description

3,12-Dibenzyl-5,14-dihydroxy-15-(propan-2-yl)-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]Henicosa-4,13-diene-2,11,17-trione belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component. 3,12-Dibenzyl-5,14-dihydroxy-15-(propan-2-yl)-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]Henicosa-4,13-diene-2,11,17-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251512512D          

 43 47  0  0  0  0            999 V2000
    6.5724   -3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572   -2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729   -2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -1.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277   -1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    0.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914    1.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3207    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    3.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    3.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0203    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    2.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -0.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388   -2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -1.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
    0.2225    3.5527    2.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690    3.2516    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    4.5182    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4504    2.2409    0.7242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6893    2.8310    0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    2.9302    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017    3.5625    1.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    2.2748   -0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7054    3.4290   -1.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765    2.9250   -2.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    2.4349   -2.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    1.5042   -1.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8331    0.2158   -1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    0.1752   -1.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -1.0739   -1.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3886   -1.5189    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2233   -0.7894    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    0.1712    2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6187    0.8236    3.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9569    0.5253    3.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4458   -0.4205    2.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5873   -1.0649    1.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5884   -2.1639   -1.7430 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -2.1979   -2.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1937   -2.4246   -3.5070 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160   -2.0334   -1.5974 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8106   -3.2914   -2.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -4.3562   -1.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769   -3.6734   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1125   -2.2492   -0.1968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5156   -1.3980    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -1.7475    2.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652   -0.2159    0.8369 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7894   -0.5715    1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -1.5359    0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -1.1077   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8111   -2.0237   -1.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206   -3.3623   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143   -3.8344   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -2.8804    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    0.7001   -0.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759    1.8745   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    2.6558   -1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177    2.7815    2.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090    4.4970    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    3.7115    3.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    2.7908    2.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478    5.3627    1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7335    4.7260    0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    4.4432    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    1.3626    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140    1.6583    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565    4.3250   -1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802    3.6355   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    2.0365   -2.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    3.7224   -3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    3.3072   -2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1003    1.9947   -3.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022   -1.1281   -1.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -2.5976    0.4211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -1.6556    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7319    0.4066    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2434    1.5813    3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5980    1.0629    3.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -0.6907    2.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515   -1.8228    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -3.0291   -1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -1.2278   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630   -3.0972   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5597   -3.3539   -3.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -5.1229   -1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881   -4.8927   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -4.1479    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4283   -3.7065    0.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    0.4215    1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -0.9333    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.3773    1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602   -0.0390   -0.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -1.6808   -2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -4.0993   -1.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -4.8951    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142   -3.2534    1.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.5073   -1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 15 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 33 41  1  0
 41 42  1  0
 42 43  2  0
 42  4  1  0
 12  8  1  0
 22 17  1  0
 30 26  1  0
 40 35  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  1
  8 52  1  1
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 15 59  1  6
 16 60  1  0
 16 61  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 23 67  1  0
 26 68  1  1
 27 69  1  0
 27 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 33 75  1  1
 34 76  1  0
 34 77  1  0
 36 78  1  0
 37 79  1  0
 38 80  1  0
 39 81  1  0
 40 82  1  0
 41 83  1  0
M  END


  Mrv1533004251512512D          

 43 47  0  0  0  0            999 V2000
    6.5724   -3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9342   -2.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7572   -2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4729   -2.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8347   -1.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277   -1.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2211   -1.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8274   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5559   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5958    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2340    0.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9914    1.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5633    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    2.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3207    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3496    3.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0780    3.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7776    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487    2.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0203    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348    1.0193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    2.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    0.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    0.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8423   -0.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -0.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -1.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.9913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5388   -2.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218   -2.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4128   -1.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -1.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887   -1.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6499   -2.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2882   -2.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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  2  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
  4 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0244205

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1OC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40N4O6/c1-21(2)28-30(39)35-25(20-23-13-7-4-8-14-23)31(40)36-17-9-15-26(36)29(38)34-24(19-22-11-5-3-6-12-22)32(41)37-18-10-16-27(37)33(42)43-28/h3-8,11-14,21,24-28H,9-10,15-20H2,1-2H3,(H,34,38)(H,35,39)

> <INCHI_KEY>
IZCWSRIIMBIBGB-UHFFFAOYSA-N

> <FORMULA>
C33H40N4O6

> <MOLECULAR_WEIGHT>
588.705

> <EXACT_MASS>
588.294785024

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
61.66470965482229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,12-dibenzyl-15-(propan-2-yl)-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosane-2,5,11,14,17-pentone

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.792044729333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.35243008545907

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.773068382322883

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5962028980896856

> <JCHEM_POLAR_SURFACE_AREA>
125.12

> <JCHEM_REFRACTIVITY>
158.14899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,12-dibenzyl-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosane-2,5,11,14,17-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      12.269  -6.763   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.944  -5.379   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.480  -5.272   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.083  -4.102   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.758  -2.718   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.238  -2.294   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.346  -3.364   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.611  -0.800   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.971  -0.077   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.704   1.440   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.179   1.654   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      13.503   0.270   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      13.557   1.809   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      14.917   2.532   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.252   2.626   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.305   4.165   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.665   4.887   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.719   6.427   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.079   7.149   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.385   6.333   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.331   4.794   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.971   4.071   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      10.892   1.903   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.445   2.430   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.177   3.946   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.265   1.440   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.740   1.654   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.065   0.270   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.172  -0.800   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.532  -0.077   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       7.584  -1.290   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.059  -1.076   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.161  -2.718   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.212  -3.932   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.687  -3.717   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.739  -4.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.214  -4.716   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.637  -3.288   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.586  -2.075   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.111  -2.289   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       9.686  -2.933   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      10.547  -4.209   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.871  -5.594   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   15   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   33   42                                                       
CONECT   42   41    4   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀N₄O₆

Average Mass

588.7050 Da

Monoisotopic Mass

588.29479 Da

IUPAC Name

3,12-dibenzyl-15-(propan-2-yl)-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosane-2,5,11,14,17-pentone

Traditional Name

3,12-dibenzyl-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosane-2,5,11,14,17-pentone

CAS Registry Number

Not Available

SMILES

CC(C)C1OC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC(=O)C2CCCN2C(=O)C(CC2=CC=CC=C2)NC1=O

InChI Identifier

InChI=1S/C33H40N4O6/c1-21(2)28-30(39)35-25(20-23-13-7-4-8-14-23)31(40)36-17-9-15-26(36)29(38)34-24(19-22-11-5-3-6-12-22)32(41)37-18-10-16-27(37)33(42)43-28/h3-8,11-14,21,24-28H,9-10,15-20H2,1-2H3,(H,34,38)(H,35,39)

InChI Key

IZCWSRIIMBIBGB-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid glycopeptides. Hybrid glycopeptides are compounds containing a carbohydrate component linked to a hybrid peptide component.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid glycopeptides

Alternative Parents

Substituents

Hybrid glycopeptide
Aminoglycoside core
Histidine or derivatives
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Gamma amino acid or derivatives
Glycosyl compound
O-glycosyl compound
Disaccharide
Beta amino acid or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Pyrimidine-6-carboxylic acid or derivatives
2-heteroaryl carboxamide
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
Amino saccharide
2,4-disubstituted 1,3-thiazole
Aralkylamine
Aminopyrimidine
N-acyl-amine
Fatty amide
Fatty acyl
Oxane
Pyrimidine
Imidolactam
Thiazole
Azole
Carbamic acid ester
Imidazole
Heteroaromatic compound
Carbonic acid derivative
1,2-aminoalcohol
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Primary carboxylic acid amide
Acetal
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Primary aliphatic amine
Organonitrogen compound
Organic oxide
Organopnictogen compound
Carbonyl group
Aromatic alcohol
Alcohol
Organic nitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Primary amine
Primary alcohol
Organosulfur compound
Organooxygen compound
Organic cation
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	2.87	ALOGPS
logP	2.79	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.77	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	125.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.15 m³·mol⁻¹	ChemAxon
Polarizability	61.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75080042

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione (NP0244205)

MOL for NP0244205 (3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione)

3D MOL for NP0244205 (3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione)

3D SDF for NP0244205 (3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione)

3D-SDF for NP0244205 (3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione)

PDB for NP0244205 (3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione)

3D PDB for NP0244205 (3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione)

SMILES for NP0244205 (3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione)

INCHI for NP0244205 (3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione)

Structure for NP0244205 (3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione)

3D Structure for NP0244205 (3,12-dibenzyl-5,14-dihydroxy-15-isopropyl-16-oxa-1,4,10,13-tetraazatricyclo[16.3.0.0⁶,¹⁰]henicosa-4,13-diene-2,11,17-trione)