NP-MRD: Showing NP-Card for 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate (NP0322485)

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Record Information

Version

2.0

Created at

2022-09-12 01:16:55 UTC

Updated at

2022-09-12 01:16:56 UTC

NP-MRD ID

NP0322485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate

Description

2-Methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate is found in Drypetes inaequalis. 2-Methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241506122D          

 47 52  0  0  0  0            999 V2000
    0.0155   -2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -2.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -4.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 18 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 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
 12 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

     RDKit          3D

105110  0  0  0  0  0  0  0  0999 V2000
    2.9851   -6.9768   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1808   -5.8732    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -4.6684    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -4.6064    0.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -3.4687    0.8059 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4025   -3.9267    2.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0659   -2.4104    1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511   -1.1621    1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7295   -0.6201    0.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8979   -0.2657   -0.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824   -0.7987   -1.7744 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    0.6490   -0.2493 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    1.0038   -1.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0306    2.3141   -1.4100 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905    3.0740   -0.7923 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9362    4.4686   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    5.3111   -0.8489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3950    2.5883   -0.9364 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0457    2.6202    0.3040 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3600    1.1152   -1.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8740    1.1216   -2.6752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2838    0.4912   -0.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4658    0.8614    0.8589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    0.6268    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    1.1460   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    0.0763   -0.8713 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4408   -0.0078   -2.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401   -1.1689   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3386   -1.7718    0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.3238    1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114   -0.6138   -0.1746 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7121   -0.1563    0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6301   -1.2261   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0531   -0.2623    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453    0.9988    2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6678    2.1042    1.8292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7759    2.3894    2.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1708    1.8812    0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3228    3.2668   -0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5429    1.2453    0.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480    1.1384   -0.4324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1096    2.1394   -0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7023    1.7831   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179    0.3702   -0.8525 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8700    0.3551   -2.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -1.6371   -0.4544 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0777   -3.0481   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -7.6843   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -7.5182    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511   -6.6249   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -4.4970    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704   -3.1222    2.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767   -4.5911    2.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -2.1852    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -2.7529    2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -0.3714    1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5867   -1.2183    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    0.3989   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505    3.2653    0.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    4.9144   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2058    4.4041   -2.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4919    4.8234   -0.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0023    3.1593   -1.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    1.8083    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3252    0.6212   -1.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894    0.2347   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3381   -0.6092   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5855    0.1080    1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    1.4384    0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.5342    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133    1.8763    0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105    1.7906   -1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6488    0.3066   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4879   -0.9955   -2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051    0.8101   -2.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346   -2.7013    1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909   -0.6853    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3142   -2.2431    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9776   -0.8868   -1.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1552   -0.5076    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7952    0.9956   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2565    3.1399   -0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1376    2.4375   -1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    1.9716    0.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0135    2.4496   -0.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -0.5025   -2.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8058    1.3189   -2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    0.0619   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.4298   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1394   -3.6077   -0.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -3.5295   -1.1922 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
  5  3  1  6
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  5  7  1  0
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  8  9  1  0
  9 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  2  0
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 41 42  1  0
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 28 46  1  0
 46 47  1  0
  9 10  1  6
 10 11  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 15 18  1  0
 18 19  1  0
 18 20  1  0
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 22 23  1  0
 47  5  1  0
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 46  9  1  0
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  1 48  1  0
  1 49  1  0
  1 50  1  0
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  7 55  1  0
  8 56  1  0
  8 57  1  0
 24 69  1  0
 24 70  1  0
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 27 75  1  0
 29 76  1  0
 30 77  1  0
 30 78  1  0
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 33 80  1  0
 33 81  1  0
 33 82  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  6
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  6
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 45100  1  0
 45101  1  0
 45102  1  0
 46103  1  6
 47104  1  0
 47105  1  0
 13 58  1  6
 15 59  1  1
 16 60  1  0
 16 61  1  0
 17 62  1  0
 18 63  1  6
 19 64  1  0
 20 65  1  6
 21 66  1  0
 22 67  1  1
 23 68  1  0
M  END


  Mrv1533004241506122D          

 47 52  0  0  0  0            999 V2000
    0.0155   -2.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -2.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -4.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -3.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -6.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -5.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -6.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980   -6.6809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -8.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -7.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.3954    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 18 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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 18 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
 12 30  1  0  0  0  0
 17 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
  5 33  1  0  0  0  0
  9 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H58O10/c1-32(2)23-10-13-36(6)24(34(23,4)12-11-25(32)39)9-8-20-21-18-33(3,30(43)45-7)14-16-37(21,17-15-35(20,36)5)31(44)47-29-28(42)27(41)26(40)22(19-38)46-29/h8,21-29,38-42H,9-19H2,1-7H3

> <INCHI_KEY>
UOQCTNLFSGWZRH-UHFFFAOYSA-N

> <FORMULA>
C37H58O10

> <MOLECULAR_WEIGHT>
662.861

> <EXACT_MASS>
662.402998068

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
72.60537412321403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.6643519949999974

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194594801646915

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.196142393715249

> <JCHEM_PKA_STRONGEST_BASIC>
-0.835002186581561

> <JCHEM_POLAR_SURFACE_AREA>
162.98

> <JCHEM_REFRACTIVITY>
172.54200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       0.029  -4.103   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.151  -5.093   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.883  -6.610   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.063  -7.600   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.564  -7.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.831  -5.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -9.804   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -9.804   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874 -11.137   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.414 -11.137   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.184  -9.804   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.954 -11.137   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414  -8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184  -7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.724  -7.136   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.494  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.264  -7.136   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.804  -7.136   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.344  -7.136   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.114  -8.470   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.654  -8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.344  -9.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.791 -10.330   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.076 -11.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.804  -9.804   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.034 -11.137   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.494 -11.137   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.724  -9.804   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.885 -11.335   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.874  -8.470   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.104  -7.136   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334 -11.137   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.104 -12.471   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.206 -11.137   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.976 -12.471   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.516 -12.471   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.286 -13.805   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.826 -13.805   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.596 -12.471   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.516 -15.138   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.286 -16.472   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.976 -15.138   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.206 -16.472   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.206 -13.805   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334 -13.805   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    7   33                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   32   34                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   30                                             
CONECT   13   12                                                            
CONECT   14   12   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   30                                                  
CONECT   18   17   19   20   27                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   18   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   12   17   31                                             
CONECT   31   30                                                            
CONECT   32   14    9   33                                                  
CONECT   33   32    5                                                       
CONECT   34    9   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Value	Source
2-Methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylic acid	Generator

Chemical Formula

C₃₇H₅₈O₁₀

Average Mass

662.8610 Da

Monoisotopic Mass

662.40300 Da

IUPAC Name

2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate

Traditional Name

2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C37H58O10/c1-32(2)23-10-13-36(6)24(34(23,4)12-11-25(32)39)9-8-20-21-18-33(3,30(43)45-7)14-16-37(21,17-15-35(20,36)5)31(44)47-29-28(42)27(41)26(40)22(19-38)46-29/h8,21-29,38-42H,9-19H2,1-7H3

InChI Key

UOQCTNLFSGWZRH-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

Species Name	Source	Reference
Drypetes inaequalis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Hexose monosaccharide
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Methyl ester
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Polyol
Carbonyl group
Primary alcohol
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.19	ALOGPS
logP	3.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	172.54 m³·mol⁻¹	ChemAxon
Polarizability	72.61 Å³	ChemAxon
Number of Rings	6	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate (NP0322485)

MOL for NP0322485 (2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate)

3D MOL for NP0322485 (2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate)

3D SDF for NP0322485 (2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate)

3D-SDF for NP0322485 (2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate)

PDB for NP0322485 (2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate)

3D PDB for NP0322485 (2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate)

SMILES for NP0322485 (2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate)

INCHI for NP0322485 (2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate)

Structure for NP0322485 (2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate)

3D Structure for NP0322485 (2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-hydroxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate)