NP-MRD: Showing NP-Card for (1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0295155)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 04:00:38 UTC

Updated at

2022-09-10 04:00:38 UTC

NP-MRD ID

NP0295155

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

Description

(1R,2R,4aS,6aS,6bR,8aR,9S,10S,11R,12aR,12bR,14bS)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid is found in Rosa transmorrisonensis. Based on a literature review very few articles have been published on (1R,2R,4aS,6aS,6bR,8aR,9S,10S,11R,12aR,12bR,14bS)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206002D          

 45 49  0  0  1  0            999 V2000
    7.9140   -2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1558    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 44  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END

     RDKit          3D

 99103  0  0  0  0  0  0  0  0999 V2000
    8.1350    1.7441   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7197    2.1223   -1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    3.3278   -1.1263 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7076    1.1924   -0.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.5949   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.2958   -0.4551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9261   -0.5602   -1.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -0.3856    0.7843 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0777   -1.3301    0.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3808   -1.3054    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666   -2.3115    0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7583   -0.4038    1.6003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -1.1808    1.4869 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7521   -2.3120    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520   -3.6023    1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7421   -4.7461    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900   -3.8095    2.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906   -0.4523    1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4203    0.6761    0.8452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8348    1.9308    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937    0.4482   -0.4627 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6476    1.5095   -1.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    1.1727   -1.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    1.2079   -0.5681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0944    2.6495   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.6050    0.6490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8486    1.0966    1.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.9026    1.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8355    0.6107    0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    0.4686    0.3390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9326    0.9937   -0.9273 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9512    2.0461   -0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1287    1.9245   -1.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5311    3.1668    0.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6358   -0.0958   -1.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6859   -0.8066   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3590   -0.7748    0.5971 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0100   -1.9395    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8244   -0.9044    0.6487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4140   -1.3966    2.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -1.8723   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345    1.6335   -1.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6738    0.8608   -2.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    0.4447   -0.8183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6242   -1.0408   -0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032    1.2794   -2.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7815    2.6277   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380    0.9764   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    2.2773    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544    2.0867   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8302   -1.6391   -1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2341   -0.3433   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9624   -0.3207   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6233    0.3057    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   -3.2064    1.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3898   -1.8939    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0639   -2.6932   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4842   -1.5650    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6098   -5.4199    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -5.2864    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044   -4.3547   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424   -0.0828    2.8721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516   -1.2101    1.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    2.0278    2.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8507    2.8342    0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    1.8362    2.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6624   -0.5209   -0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154    2.5292   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717    1.4574   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    0.2701   -2.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896    2.0109   -2.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665    3.1581   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    2.7767    0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    3.2380    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2921   -0.5042    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7435    2.2185    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    0.5736    2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9386    1.0171    2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    1.1147    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0588    3.9205   -0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179    0.4637   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -0.7495   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -1.8639   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6929   -0.3855   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6529    0.1636    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5275   -2.9082    1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0612   -2.0256    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0141   -1.7290    2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9877   -2.3129    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186   -0.6779    2.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464   -1.6969    1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249   -2.6257    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7974    2.7030   -1.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451    1.6528   -2.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -0.0277   -2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    1.4799   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5944   -1.2243   -1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558   -1.5023   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -1.6246   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 35 31  1  0
 31 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  6
 44 29  1  0
 29 28  2  0
 28 27  1  0
 27 26  1  0
 26 19  1  0
 19 20  1  1
 19 18  1  0
 18 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 13  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
  8  6  1  0
  6  7  1  6
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  1
 29 30  1  0
 30 39  1  0
 39 40  1  0
 39 41  1  6
 31 32  1  1
 32 34  1  0
 32 33  2  0
 39 37  1  0
 30 31  1  0
 24 44  1  0
 24 26  1  0
 21 19  1  0
 38 86  1  0
 38 87  1  0
 38 88  1  0
 37 85  1  1
 36 83  1  0
 36 84  1  0
 35 81  1  0
 35 82  1  0
 42 93  1  0
 42 94  1  0
 43 95  1  0
 43 96  1  0
 45 97  1  0
 45 98  1  0
 45 99  1  0
 28 78  1  0
 27 76  1  0
 27 77  1  0
 26 75  1  6
 20 64  1  0
 20 65  1  0
 20 66  1  0
 18 62  1  0
 18 63  1  0
 13 58  1  1
 16 59  1  0
 16 60  1  0
 16 61  1  0
  8 54  1  1
 11 55  1  0
 11 56  1  0
 11 57  1  0
  7 51  1  0
  7 52  1  0
  7 53  1  0
  5 49  1  0
  5 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 30 79  1  1
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 34 80  1  0
M  END


  Mrv1652309102206002D          

 45 49  0  0  1  0            999 V2000
    7.9140   -2.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7707   -1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027   -1.1485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9955   -1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9337   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1558    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    1.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6907   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 29 44  1  0  0  0  0
 24 44  1  0  0  0  0
 44 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0295155

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](C)(COC(C)=O)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O9/c1-20-12-15-36(30(40)41)17-16-33(7)24(28(36)35(20,9)42)10-11-27-31(5)18-25(44-22(3)38)29(45-23(4)39)32(6,19-43-21(2)37)26(31)13-14-34(27,33)8/h10,20,25-29,42H,11-19H2,1-9H3,(H,40,41)/t20-,25-,26-,27-,28-,29-,31+,32-,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
ABWHTWCQKZLMRU-NCLCTCKSSA-N

> <FORMULA>
C36H54O9

> <MOLECULAR_WEIGHT>
630.819

> <EXACT_MASS>
630.376783319

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.33391369473782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,9S,10S,11R,12aR,12bR,14bS)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
4.312253382

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.485549839359994

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.643417376991717

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0362746208615112

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
165.89380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4aS,6aS,6bR,8aR,9S,10S,11R,12aR,12bR,14bS)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      14.773  -4.650   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.505  -3.134   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.685  -2.144   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.058  -2.607   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.791  -1.090   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.076  -2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      15.964   2.104   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.206   3.437   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.157   3.643   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.410   2.920   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.023  -2.095   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8   21                                             
CONECT    7    6                                                            
CONECT    8    6    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20   21   26                                             
CONECT   20   19                                                            
CONECT   21   19    6   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   44                                             
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   44                                                  
CONECT   30   29   31   39                                                  
CONECT   31   30   32   35   42                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   31   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   29   24   45                                             
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
(1R,2R,4AS,6as,6BR,8ar,9S,10S,11R,12ar,12BR,14BS)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₆H₅₄O₉

Average Mass

630.8190 Da

Monoisotopic Mass

630.37678 Da

IUPAC Name

Traditional Name

(1R,2R,4aS,6aS,6bR,8aR,9S,10S,11R,12aR,12bR,14bS)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](C)(COC(C)=O)[C@@H]5CC[C@@]34C)[C@@H]2[C@]1(C)O)C(O)=O

InChI Identifier

InChI=1S/C36H54O9/c1-20-12-15-36(30(40)41)17-16-33(7)24(28(36)35(20,9)42)10-11-27-31(5)18-25(44-22(3)38)29(45-23(4)39)32(6,19-43-21(2)37)26(31)13-14-34(27,33)8/h10,20,25-29,42H,11-19H2,1-9H3,(H,40,41)/t20-,25-,26-,27-,28-,29-,31+,32-,33-,34-,35-,36+/m1/s1

InChI Key

ABWHTWCQKZLMRU-NCLCTCKSSA-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
Rosa transmorrisonensis	LOTUS Database	35616633

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
Steroid
Tetracarboxylic acid or derivatives
Tertiary alcohol
Cyclic alcohol
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	4.31	ChemAxon
pKa (Strongest Acidic)	4.64	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.89 m³·mol⁻¹	ChemAxon
Polarizability	70.33 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

163194977

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid (NP0295155)

MOL for NP0295155 ((1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D MOL for NP0295155 ((1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D SDF for NP0295155 ((1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D-SDF for NP0295155 ((1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

PDB for NP0295155 ((1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D PDB for NP0295155 ((1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

SMILES for NP0295155 ((1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

INCHI for NP0295155 ((1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

Structure for NP0295155 ((1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)

3D Structure for NP0295155 ((1r,2r,4as,6as,6br,8ar,9s,10s,11r,12ar,12br,14bs)-10,11-bis(acetyloxy)-9-[(acetyloxy)methyl]-1-hydroxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid)