Molecule ID: 70698258

IUPAC Name: (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

Description: The molecule is a pentacyclic triterpenoid that is 9beta,19-cyclolanostan-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a hydroxy monocarboxylic acid, an acetate ester and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.

SMILES: CC(=O)O[C@H]1C[C@H]2[C@](C)(C(=O)O)[C@@H](O)CC[C@@]23C[C@]32CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@]3(C)[C@H]12

SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C@H1][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][C][C@@][Ring1][O][C][C@][Ring1][Ring1][C][C][C@][Branch1][C][C][C@@H1][Branch1][S][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@][Ring1][#C][Branch1][C][C][C@H1][Ring2][Ring2][C][Ring2][Ring1][Ring2]

InChI: InChI=1S/C32H52O6/c1-19(9-8-12-27(3,4)37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h19,21-25,34,37H,8-18H2,1-7H3,(H,35,36)/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 6.9