Molecule ID: 10575883

IUPAC Name: (4R,4aS,6aS,6aS,6bR,8R,8aS,12aS,14aS,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one

Description: The molecule is a pentacyclic triterpenoid that is friedelin substituted by hydroxy groups at positions 16 and 28. It is isolated from the stems of Celastrus hindsii and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cyclic terpene ketone, a pentacyclic triterpenoid, a diol, a primary alcohol and a secondary alcohol.

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

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

InChI: InChI=1S/C30H50O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)13-14-28(6)23-16-25(2,3)12-15-30(23,18-31)24(33)17-29(22,28)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23-,24+,26+,27-,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 7.6