NP-MRD: Showing NP-Card for (2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid (NP0233891)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 15:39:41 UTC

Updated at

2022-09-06 15:39:41 UTC

NP-MRD ID

NP0233891

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid

Description

Fomitopsin J belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Fomitopsin J.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217392D          

 45 48  0  0  1  0            999 V2000
    0.9559   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -3.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1875   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -4.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6556   -3.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -5.1280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6156   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -5.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -5.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -4.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2036   -4.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -7.3104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9460   -7.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -7.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -8.8796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5178   -9.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -9.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797  -10.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867  -10.7919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2152  -11.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -9.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937  -10.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486  -11.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2556  -11.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966  -12.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -8.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433   -7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -7.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1120   -6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -6.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -3.7235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6704   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  6  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 12 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END

     RDKit          3D

101104  0  0  0  0  0  0  0  0999 V2000
   -8.7930    1.6722    1.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2805    1.0412    0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582   -0.0947    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0375    0.3077    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9633   -0.7722    0.5367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4633   -1.9817   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -0.1517   -0.0004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4398    1.0370    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    0.8334    1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061    0.1334    0.3271 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2443    1.0504   -0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -0.6849    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2962   -1.3934   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923   -2.0168   -1.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -1.4821   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -1.4893   -2.2397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845   -0.9334    0.0038 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4241   -2.0335    1.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7950   -1.5783   -0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1104   -3.0315   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810   -1.2020   -1.7620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264    0.2051   -1.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9588    0.4998   -0.7522 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2644    0.5624   -1.2701 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0352    1.7240   -1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4572    2.7388   -0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3886    1.8722   -1.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.3401   -0.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2219   -0.1650   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240    1.5818   -1.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5040    1.9425    0.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6631    1.2913    1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8177    1.7181    0.9517 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5016    0.2417    2.0507 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8114   -0.3626    0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    0.4916    1.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697   -1.5710    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3398   -0.6453    0.6171 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8807   -0.9861    1.9935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827   -0.7233    2.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6351    1.4852   -0.5815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5116    2.7406   -0.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3115    0.4804   -1.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4826    0.7008   -1.8662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7441   -0.7392   -1.7144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5623    1.3878    2.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4776    2.5128    1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2727   -0.2655    2.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7627   -0.9785    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383    0.4417   -0.7004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7442    1.2815    0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9019   -0.9542    1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3941   -1.7418   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8627   -2.7585    0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7882   -2.4302   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    0.2845   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4527    1.9959    0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0801    1.0081    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    1.8294    1.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9808    0.3517    2.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    2.0403   -0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    0.6419   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1573    1.3040   -0.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748   -1.8905   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5649   -3.1221   -1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -2.5429    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1585   -2.8040    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522   -1.6973    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0538   -3.3466    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443   -3.6251   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -3.3645   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6086   -1.2688   -2.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   -1.9317   -2.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    0.8971   -1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962    0.3239   -2.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7219    1.5534   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    1.4263   -2.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5776    2.9731   -1.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.4938   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1018   -0.7001   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -0.2464   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097    2.5066   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5895    1.7315    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7344    3.0270    0.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7306   -0.3979    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    1.0259    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4321    1.2819    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -0.1168    2.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -1.9486   -0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142   -1.3090    1.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -2.3125    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384    0.3476    0.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -1.9829    2.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -0.2696    2.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -1.5119    2.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    0.2387    2.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140    1.8187   -1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5078    2.5166   -0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7272    3.0997   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0023    3.5656    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6068   -1.0557   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 41  1  0
 41 42  1  0
 41 43  1  0
 43 45  1  0
 43 44  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  1
 13 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  6
 28 31  1  0
 31 32  1  0
 32 34  1  0
 32 33  2  0
 23 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 17  7  1  0
 38 19  1  0
 17 10  1  0
 40 12  1  0
  6 53  1  0
  6 54  1  0
  6 55  1  0
  5 52  1  1
  4 50  1  0
  4 51  1  0
  3 48  1  0
  3 49  1  0
  1 46  1  0
  1 47  1  0
 41 97  1  6
 42 98  1  0
 42 99  1  0
 42100  1  0
 45101  1  0
  7 56  1  6
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 11 61  1  0
 11 62  1  0
 11 63  1  0
 14 64  1  0
 14 65  1  0
 18 66  1  0
 18 67  1  0
 18 68  1  0
 20 69  1  0
 20 70  1  0
 20 71  1  0
 21 72  1  0
 21 73  1  0
 22 74  1  0
 22 75  1  0
 23 76  1  1
 27 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 31 84  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  6
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
M  END


  Mrv1652309062217392D          

 45 48  0  0  1  0            999 V2000
    0.9559   -4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -3.7235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1875   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -4.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6556   -3.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -5.1280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6156   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -5.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6292   -5.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -4.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2036   -4.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -7.3104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9460   -7.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -7.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -8.8796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5178   -9.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248   -9.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -9.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5797  -10.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867  -10.7919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2152  -11.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5582   -9.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1937  -10.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4486  -11.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2556  -11.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8966  -12.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -8.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433   -7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -7.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1120   -6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -6.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -3.7235    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6704   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  7  5  1  6  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  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  7 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  6  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 19 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 12 40  1  0  0  0  0
  2 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233891

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CCC(=C)[C@H](C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(CC(=O)[C@]12C)[C@@]1(C)CC[C@H](OC(=O)C[C@@](C)(O)CC(O)=O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O8/c1-21(23(3)32(42)43)10-11-22(2)24-14-17-36(8)25-12-13-27-33(4,5)29(45-31(41)20-34(6,44)19-30(39)40)15-16-35(27,7)26(25)18-28(38)37(24,36)9/h22-24,27,29,44H,1,10-20H2,2-9H3,(H,39,40)(H,42,43)/t22-,23+,24-,27+,29+,34+,35-,36+,37+/m1/s1

> <INCHI_KEY>
VCMYLLAGZPABJS-BDDWSFBUSA-N

> <FORMULA>
C37H56O8

> <MOLECULAR_WEIGHT>
628.847

> <EXACT_MASS>
628.397518763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.04064460101809

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-6-[(2S,5S,7R,11S,14R,15R)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-2,6,6,11,15-pentamethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_LOGP>
6.236297226999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.669973846165219

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0520077816803015

> <JCHEM_PKA_STRONGEST_BASIC>
-3.008398199194003

> <JCHEM_POLAR_SURFACE_AREA>
138.2

> <JCHEM_REFRACTIVITY>
171.05080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-6-[(2S,5S,7R,11S,14R,15R)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-2,6,6,11,15-pentamethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       1.784  -9.261   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.784  -7.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.451  -6.951   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.883  -7.721   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.217  -6.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.217  -5.411   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.550  -7.721   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.957  -7.094   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.988  -8.239   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.218  -9.572   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.749  -9.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.694 -11.037   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.663 -12.181   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.157 -11.861   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.681 -10.397   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.174 -10.076   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.711  -9.252   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.247  -8.776   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.139 -13.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.633 -13.326   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.108 -14.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.584 -16.255   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.091 -16.575   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.567 -18.040   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.073 -18.360   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -9.103 -17.216   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.549 -19.825   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.055 -20.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.735 -21.651   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -10.375 -18.639   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -11.562 -20.465   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -12.037 -21.930   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -13.544 -22.250   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0     -11.007 -23.074   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.121 -15.431   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.069 -16.644   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.481 -14.708   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.645 -13.966   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -7.676 -12.822   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.200 -11.357   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.118  -6.951   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.118  -5.411   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.452  -7.721   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.785  -6.951   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.452  -9.261   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   17                                             
CONECT   11   10                                                            
CONECT   12   10   13   40                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15    7   10   18                                             
CONECT   18   17                                                            
CONECT   19   13   20   21   38                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   23   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   19   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   12                                                       
CONECT   41    2   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₆O₈

Average Mass

628.8470 Da

Monoisotopic Mass

628.39752 Da

IUPAC Name

(2S,6R)-6-[(2S,5S,7R,11S,14R,15R)-5-{[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-2,6,6,11,15-pentamethyl-16-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CCC(=C)[C@H](C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(CC(=O)[C@]12C)[C@@]1(C)CC[C@H](OC(=O)C[C@@](C)(O)CC(O)=O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C37H56O8/c1-21(23(3)32(42)43)10-11-22(2)24-14-17-36(8)25-12-13-27-33(4,5)29(45-31(41)20-34(6,44)19-30(39)40)15-16-35(27,7)26(25)18-28(38)37(24,36)9/h22-24,27,29,44H,1,10-20H2,2-9H3,(H,39,40)(H,42,43)/t22-,23+,24-,27+,29+,34+,35-,36+,37+/m1/s1

InChI Key

VCMYLLAGZPABJS-BDDWSFBUSA-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 triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
14-alpha-methylsteroid
Oxosteroid
12-oxosteroid
Steroid
Tricarboxylic acid or derivatives
Cyclohexenone
Tertiary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	6.24	ChemAxon
pKa (Strongest Acidic)	4.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	171.05 m³·mol⁻¹	ChemAxon
Polarizability	72.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	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

146682474

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid (NP0233891)

MOL for NP0233891 ((2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D MOL for NP0233891 ((2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D SDF for NP0233891 ((2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D-SDF for NP0233891 ((2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

PDB for NP0233891 ((2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D PDB for NP0233891 ((2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

SMILES for NP0233891 ((2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

INCHI for NP0233891 ((2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

Structure for NP0233891 ((2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)

3D Structure for NP0233891 ((2s,6r)-6-[(1r,3as,5ar,7s,9as,11ar)-7-{[(3s)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy}-3a,6,6,9a,11a-pentamethyl-11-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,10h-cyclopenta[a]phenanthren-1-yl]-2-methyl-3-methylideneheptanoic acid)