NP-MRD: Showing NP-Card for methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate (NP0311911)

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Record Information

Version

2.0

Created at

2022-09-11 08:13:51 UTC

Updated at

2022-09-11 08:13:51 UTC

NP-MRD ID

NP0311911

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate

Description

Methyl (1R,2Z,4aR,4bS,6aS,7S,9R,10R,10aS,12aR)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylate belongs to the class of organic compounds known as 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton. Based on a literature review very few articles have been published on methyl (1R,2Z,4aR,4bS,6aS,7S,9R,10R,10aS,12aR)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112210132D          

 40 43  0  0  1  0            999 V2000
   -0.7224   -6.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -6.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -5.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -4.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9780   -4.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -5.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -3.1441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -3.4559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405   -2.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5106   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.9882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5499   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7273   -2.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8608   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.0796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6381   -4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -4.6411    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  1  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
    6.1844   -4.1761    1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8109   -3.8082    1.1950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -2.4825    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -1.6379    1.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0234   -2.0904    0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364   -0.5244    0.8556 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3102   -0.1566    2.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4682   -0.1356   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1674    0.8992   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    1.0087   -2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    2.0138    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1474    2.9347   -0.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    2.2761    1.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    3.4597    2.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402   -1.1128   -1.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -1.2284   -1.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720   -0.3758   -0.7658 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8836    1.0394   -1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.3627    0.6556 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7441    0.8211    1.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667    1.0579    0.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909    0.3320    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.7505   -0.2390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3650    0.1104   -1.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1789    1.1486   -2.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3978    0.9673   -2.2467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6068    2.3125   -2.5911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740    3.2918   -3.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -0.2239   -2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -1.1089   -2.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6018   -0.7824   -0.6848 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7804   -2.0035    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2767   -1.0277   -1.0979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9059   -2.2274   -1.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581   -1.3037    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7629    0.0186    1.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3283   -0.1022    2.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    0.8040    1.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8665    2.2168    1.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7202    0.3077    2.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531   -3.3764    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3905   -4.4203    2.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040   -5.0882    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -2.3787    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -2.6098    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    0.5659    2.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -1.0942    2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3800   -0.0302    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3687    0.1761   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062    1.1345   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    1.9301   -2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    4.3560    1.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    3.5162    2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336    3.4944    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652   -0.7597   -2.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595   -2.1009   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -2.2661   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.8372   -2.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    1.0600   -2.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    1.3909   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.7611   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -1.2406    1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817    0.6237    2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2585    1.7686    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1545    1.8944    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5611    1.8467   -0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    4.3125   -2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4476    3.0242   -3.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2070    3.3032   -4.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9740    0.7108   -2.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8838   -0.7631   -3.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6042   -2.1723   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4850   -1.1092   -2.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0821   -2.7041    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356   -2.6361   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -1.7859    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3354   -0.8490   -1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5898   -2.9135   -1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3406   -1.9975    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6223   -1.8355    0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717    0.4956    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2207   -0.7894    2.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657   -0.5208    3.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    0.8850    2.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.4484    2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    2.9028    0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9657    2.4125    1.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -0.6347    2.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  6  5  1  1
  6  7  1  0
  6 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 38  1  0
 38 39  1  0
 38 40  1  1
 38 36  1  0
 36 37  1  0
 36 35  1  0
 35 33  1  0
 33 34  1  0
 33 24  1  0
 24 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
 31 17  1  0
 17 18  1  6
 17 16  1  0
 16 15  1  0
 15  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 24 25  1  6
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 27 28  1  0
  8  6  1  0
 17 19  1  0
 31 22  1  0
 24 23  1  0
  1 41  1  0
  1 42  1  0
  1 43  1  0
  5 44  1  0
  5 45  1  0
  7 46  1  0
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 29 70  1  0
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 32 76  1  0
 18 59  1  0
 18 60  1  0
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 16 57  1  0
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 15 55  1  0
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 10 49  1  0
 10 50  1  0
 10 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
M  END


  Mrv1652309112210132D          

 40 43  0  0  1  0            999 V2000
   -0.7224   -6.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2020   -6.2612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -5.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -5.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -4.0796    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9780   -4.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6203   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -5.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004   -4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9705   -5.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101   -3.1441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -3.9236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0802   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -3.4559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405   -2.6764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5106   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -1.7409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9705   -1.2732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405   -0.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -2.9882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5499   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507   -2.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7273   -2.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8608   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5106   -4.0796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6381   -4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9062   -4.6411    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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  1  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0311911

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C[C@]1(C)[C@H]2CC=C3[C@@H]4[C@](C)(O)[C@H](C)C[C@H](O)[C@@]4(CC[C@@]3(C)[C@]2(C)CC\C1=C(/C)C(=O)OC)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O8/c1-18-16-23(33)32(27(36)40-9)15-14-29(4)21(25(32)31(18,6)37)10-11-22-28(3,17-24(34)38-7)20(12-13-30(22,29)5)19(2)26(35)39-8/h10,18,22-23,25,33,37H,11-17H2,1-9H3/b20-19-/t18-,22-,23+,25-,28+,29-,30-,31-,32-/m1/s1

> <INCHI_KEY>
VIUHTGZIQOGREC-ZVXGGGDNSA-N

> <FORMULA>
C32H48O8

> <MOLECULAR_WEIGHT>
560.728

> <EXACT_MASS>
560.334918506

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
61.98326074782332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2Z,4aR,4bS,6aS,7S,9R,10R,10aS,12aR)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylate

> <JCHEM_LOGP>
3.6014597266666657

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.746430813351228

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.131583055827988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0403309355770514

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
150.90350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,2Z,4aR,4bS,6aS,7S,9R,10R,10aS,12aR)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.348 -12.883   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.377 -11.688   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.926 -10.249   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.447 -10.005   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.045  -9.054   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.504  -7.615   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.826  -8.406   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.512  -6.451   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.024  -6.742   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.033  -5.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.529  -8.197   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.520  -9.361   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -5.041  -8.488   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.545  -9.943   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.008  -4.996   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.504  -4.705   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.512  -5.869   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.016  -4.414   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.008  -7.324   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.016  -8.488   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.529  -8.197   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.033  -6.742   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.545  -6.451   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.049  -4.996   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.553  -3.541   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.065  -3.250   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       5.545  -2.377   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.049  -0.921   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.041  -3.832   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.529  -4.123   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.024  -5.578   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.893  -4.044   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.561  -4.705   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.824  -3.824   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.569  -5.869   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.065  -7.324   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.073  -8.488   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.553  -7.615   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.791  -9.137   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.425  -8.663   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   19                                             
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13                                                            
CONECT   15    8   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19   31                                             
CONECT   18   17                                                            
CONECT   19   17    6   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   38                                                  
CONECT   24   23   25   29   33                                             
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   22   17   32                                             
CONECT   32   31                                                            
CONECT   33   24   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   23   39   40                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
Methyl (1R,2Z,4ar,4BS,6as,7S,9R,10R,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylic acid	Generator

Chemical Formula

C₃₂H₄₈O₈

Average Mass

560.7280 Da

Monoisotopic Mass

560.33492 Da

IUPAC Name

methyl (1R,2Z,4aR,4bS,6aS,7S,9R,10R,10aS,12aR)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-1,2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,12,12a-hexadecahydrochrysene-6a-carboxylate

Traditional Name

methyl (1R,2Z,4aR,4bS,6aS,7S,9R,10R,10aS,12aR)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@]1(C)[C@H]2CC=C3[C@@H]4[C@](C)(O)[C@H](C)C[C@H](O)[C@@]4(CC[C@@]3(C)[C@]2(C)CC\C1=C(/C)C(=O)OC)C(=O)OC

InChI Identifier

InChI=1S/C32H48O8/c1-18-16-23(33)32(27(36)40-9)15-14-29(4)21(25(32)31(18,6)37)10-11-22-28(3,17-24(34)38-7)20(12-13-30(22,29)5)19(2)26(35)39-8/h10,18,22-23,25,33,37H,11-17H2,1-9H3/b20-19-/t18-,22-,23+,25-,28+,29-,30-,31-,32-/m1/s1

InChI Key

VIUHTGZIQOGREC-ZVXGGGDNSA-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 16-oxosteroids. These are steroid derivatives carrying a C=O group at the 16-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

16-oxosteroids

Alternative Parents

Substituents

Diterpenoid
16-oxosteroid
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Fatty acyl
Hydroxy acid
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.6	ChemAxon
pKa (Strongest Acidic)	14.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.9 m³·mol⁻¹	ChemAxon
Polarizability	61.98 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

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

162971205

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate (NP0311911)

MOL for NP0311911 (methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate)

3D MOL for NP0311911 (methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate)

3D SDF for NP0311911 (methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate)

3D-SDF for NP0311911 (methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate)

PDB for NP0311911 (methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate)

3D PDB for NP0311911 (methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate)

SMILES for NP0311911 (methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate)

INCHI for NP0311911 (methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate)

Structure for NP0311911 (methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate)

3D Structure for NP0311911 (methyl (1r,2z,4ar,4bs,6as,7s,9r,10r,10as,12ar)-7,10-dihydroxy-2-(1-methoxy-1-oxopropan-2-ylidene)-1-(2-methoxy-2-oxoethyl)-1,4a,4b,9,10-pentamethyl-3,4,5,6,7,8,9,10a,12,12a-decahydrochrysene-6a-carboxylate)