Molecule ID: 16681479

IUPAC Name: (4aR,6aR,6bS,8aS,10S,12aR,14aR,14bR)-10-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-one

Description: The molecule is a pentacyclic triterpenoid that is olean-12-ene substituted by an oxo substituent at position 3 and a beta-hydroxy group at position 21. Isolated from the root barks of Hippocratea excelsa, it exhibits antigiardial activity. It has a role as a metabolite and an antiprotozoal drug. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic ketone. It derives from a hydride of an oleanane.

SMILES: CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)C[C@@H]1O

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

InChI: InChI=1S/C30H48O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)18-24(25)32/h9,20-22,24,32H,10-18H2,1-8H3/t20-,21-,22+,24-,27-,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 7.3