NP-MRD: Showing NP-Card for n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid (NP0180261)

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Record Information

Version

2.0

Created at

2022-09-03 18:36:04 UTC

Updated at

2022-09-03 18:36:05 UTC

NP-MRD ID

NP0180261

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid

Description

N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24R,26R,28S,36R,38Z)-40-[(2S)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24R,26R,28S,36R,38Z)-40-[(2S)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309032220362D          

 75 76  0  0  1  0            999 V2000
   -5.0786   -2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -2.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -4.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -4.5391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3904   -5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5351   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6785   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3930   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3930   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8219   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8219   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5364   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9653   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6798   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6798   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3943   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1087   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1087   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8232   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5377   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5377   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2521   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.9666   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6811   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3956   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3956   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1100   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.8245   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5390   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2534   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2534   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9679   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6824   -4.5391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6824   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3968   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3968   -3.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1113   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1113   -2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -3.2246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3927   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -4.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -5.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335   -5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -4.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751   -3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -3.7345    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  4  0  0  0
  7 68  1  0  0  0  0
  3 68  1  0  0  0  0
 68 69  1  1  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 70 75  1  0  0  0  0
M  END


  Mrv1652309032220362D          

 75 76  0  0  1  0            999 V2000
   -5.0786   -2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5937   -2.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7732   -2.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9407   -1.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675   -2.8891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7530   -4.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -3.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -4.5391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3904   -5.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8193   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2482   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6772   -4.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3917   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061   -4.5391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1061   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5351   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5351   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2495   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9640   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9640   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6785   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3930   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3930   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1074   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8219   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8219   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5364   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2508   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2508   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9653   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6798   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6798   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3943   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1087   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1087   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8232   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5377   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5377   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2521   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9666   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9666   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6811   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3956   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3956   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1100   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8245   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8245   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5390   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2534   -4.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.2534   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9679   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6824   -4.5391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.6824   -5.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3968   -4.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3968   -3.3016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1113   -2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1113   -2.0641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2212   -3.2246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3927   -4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1773   -4.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -5.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1335   -5.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7466   -4.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5751   -3.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904   -3.7345    0.0000 C   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  6  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  6  0  0  0
 56 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  6  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  2  0  0  0  0
 66 67  1  4  0  0  0
  7 68  1  0  0  0  0
  3 68  1  0  0  0  0
 68 69  1  1  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 70 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180261

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)N([C@H]1CC1=CC=CC=C1)C(=O)\C=C(\C)C[C@H](C)CCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)CN=CO

> <INCHI_IDENTIFIER>
InChI=1S/C55H94N2O18/c1-35(16-36(2)17-54(73)57-52(53(75-3)32-55(57)74)18-37-13-9-7-10-14-37)12-8-5-4-6-11-15-38(59)19-39(60)20-40(61)21-41(62)22-42(63)23-43(64)24-44(65)25-45(66)26-46(67)27-47(68)28-48(69)29-49(70)30-50(71)31-51(72)33-56-34-58/h7,9-10,13-14,17,32,34-35,38-52,59-72H,4-6,8,11-12,15-16,18-31,33H2,1-3H3,(H,56,58)/b36-17-/t35-,38+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+/m1/s1

> <INCHI_KEY>
FUTYOFOJXUHBDE-MZWFKUMISA-N

> <FORMULA>
C55H94N2O18

> <MOLECULAR_WEIGHT>
1071.353

> <EXACT_MASS>
1070.650164195

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
123.38669685645307

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24R,26R,28S,36R,38Z)-40-[(2S)-2-benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid

> <JCHEM_LOGP>
-4.891906645211353

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.817056783141753

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.415309037048657

> <JCHEM_PKA_STRONGEST_BASIC>
12.247031943189487

> <JCHEM_POLAR_SURFACE_AREA>
362.4200000000001

> <JCHEM_REFRACTIVITY>
284.7916000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24R,26R,28S,36R,38Z)-40-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.480  -3.790   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.575  -5.036   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.043  -4.875   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.273  -3.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.767  -3.861   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.623  -2.831   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -4.606  -5.393   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.272  -6.163   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.272  -7.703   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.939  -5.393   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.605  -6.163   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.729  -5.393   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.605  -7.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.729  -8.473   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.729 -10.013   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.062  -7.703   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.396  -8.473   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.730  -7.703   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.063  -8.473   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.397  -7.703   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.731  -8.473   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.064  -7.703   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.398  -8.473   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.398 -10.013   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.732  -7.703   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.065  -8.473   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      14.065 -10.013   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.399  -7.703   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.733  -8.473   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      16.733 -10.013   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      18.067  -7.703   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.400  -8.473   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.400 -10.013   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.734  -7.703   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.068  -8.473   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.068 -10.013   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.401  -7.703   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      24.735  -8.473   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      24.735 -10.013   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      26.069  -7.703   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      27.402  -8.473   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      27.402 -10.013   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      28.736  -7.703   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.070  -8.473   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      30.070 -10.013   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      31.403  -7.703   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.737  -8.473   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      32.737 -10.013   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      34.071  -7.703   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.404  -8.473   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      35.404 -10.013   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      36.738  -7.703   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      38.072  -8.473   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      38.072 -10.013   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      39.405  -7.703   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      40.739  -8.473   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      40.739 -10.013   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      42.073  -7.703   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      43.406  -8.473   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      43.406 -10.013   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      44.740  -7.703   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      46.074  -8.473   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      46.074 -10.013   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      47.407  -7.703   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      47.407  -6.163   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      48.741  -5.393   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      48.741  -3.853   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -6.013  -6.019   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.333  -7.526   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -7.798  -8.002   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -8.118  -9.508   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -9.583  -9.984   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -10.727  -8.953   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -10.407  -7.447   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -8.942  -6.971   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   68                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   68                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66                                                            
CONECT   68    7    3   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   75                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   70                                                       
MASTER        0    0    0    0    0    0    0    0   75    0  152    0
END

View in JSmol

Synonyms

Value	Source
N-[(2S,4R,6R,8R,10R,12R,14R,16R,18R,20R,22R,24R,26R,28S,36R,38Z)-40-[(2S)-2-Benzyl-3-methoxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidate	Generator

Chemical Formula

C₅₅H₉₄N₂O₁₈

Average Mass

1071.3530 Da

Monoisotopic Mass

1070.65016 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)N([C@H]1CC1=CC=CC=C1)C(=O)\C=C(\C)C[C@H](C)CCCCCCC[C@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@@H](O)C[C@H](O)CN=CO

InChI Identifier

InChI=1S/C55H94N2O18/c1-35(16-36(2)17-54(73)57-52(53(75-3)32-55(57)74)18-37-13-9-7-10-14-37)12-8-5-4-6-11-15-38(59)19-39(60)20-40(61)21-41(62)22-42(63)23-43(64)24-44(65)25-45(66)26-46(67)27-47(68)28-48(69)29-49(70)30-50(71)31-51(72)33-56-34-58/h7,9-10,13-14,17,32,34-35,38-52,59-72H,4-6,8,11-12,15-16,18-31,33H2,1-3H3,(H,56,58)/b36-17-/t35-,38+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51+,52+/m1/s1

InChI Key

FUTYOFOJXUHBDE-MZWFKUMISA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid imide, n-substituted
Carboxylic acid imide
Dicarboximide
Pyrroline
Vinylogous ester
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Polyol
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
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

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

163188861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid (NP0180261)

MOL for NP0180261 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid)

3D MOL for NP0180261 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid)

3D SDF for NP0180261 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid)

3D-SDF for NP0180261 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid)

PDB for NP0180261 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid)

3D PDB for NP0180261 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid)

SMILES for NP0180261 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid)

INCHI for NP0180261 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid)

Structure for NP0180261 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid)

3D Structure for NP0180261 (n-[(2s,4r,6r,8r,10r,12r,14r,16r,18r,20r,22r,24r,26r,28s,36r,38z)-40-[(2s)-2-benzyl-3-methoxy-5-oxo-2h-pyrrol-1-yl]-2,4,6,8,10,12,14,16,18,20,22,24,26,28-tetradecahydroxy-36,38-dimethyl-40-oxotetracont-38-en-1-yl]carboximidic acid)