Molecule ID: 51041528

IUPAC Name: (1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-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-cyclolanost-25-en-28-oic acid substituted by an acetyloxy group at position 7 and hydroxy groups at positions 3 and 24. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of a cycloartane.

SMILES: C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3[C@@H](OC(C)=O)C[C@H]4[C@](C)(C(=O)O)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C

SELFIES: [C][=C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][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@@][Ring2][Ring1][Ring2][Ring1][Ring1][C][C][C@][Ring2][Ring1][N][Ring2][Ring1][=Branch2][C]

InChI: InChI=1S/C32H50O6/c1-18(2)22(34)9-8-19(3)21-10-12-29(6)26-23(38-20(4)33)16-24-30(7,27(36)37)25(35)11-13-31(24)17-32(26,31)15-14-28(21,29)5/h19,21-26,34-35H,1,8-17H2,2-7H3,(H,36,37)/t19-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1

Molecular Properties:
- Polar Surface Area: 104.0 Ų
- LogP: 7.1