Molecule ID: 12001894

IUPAC Name: (4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-(hydroxymethyl)-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Description: The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at 3beta and 27-positions and a carboxy group at position 28. It is a pentacyclic triterpenoid, a monocarboxylic acid and a diol. It derives from a hydride of an oleanane.

SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

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

InChI: InChI=1S/C30H48O4/c1-25(2)13-14-29(24(33)34)15-16-30(18-31)19(20(29)17-25)7-8-22-27(5)11-10-23(32)26(3,4)21(27)9-12-28(22,30)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21-,22+,23-,27-,28+,29-,30-/m0/s1

Molecular Properties:
- Polar Surface Area: 77.8 Ų
- LogP: 6.1