Molecule ID: 101124567

IUPAC Name: (3S,4aR,6aR,6aR,6bR,8aS,11R,12aS,14aR,14bR)-4,4,6a,6b,9,9,11,12a,14b-nonamethyl-1,2,3,4a,5,6,6a,7,8,8a,10,11,12,13,14,14a-hexadecahydropicen-3-ol

Description: The molecule is a pentacyclic triterpenoid that consists of tetrahymanol carrying an additional methyl substituent at the 2beta-position. It has a role as a bacterial metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a tetrahymanol. It derives from a hydride of a gammacerane.

SMILES: C[C@@H]1CC(C)(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@]2(C)C1

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

InChI: InChI=1S/C31H54O/c1-20-18-26(2,3)21-12-16-31(9)24(29(21,7)19-20)11-10-23-28(6)15-14-25(32)27(4,5)22(28)13-17-30(23,31)8/h20-25,32H,10-19H2,1-9H3/t20-,21+,22+,23-,24-,25+,28+,29+,30-,31-/m1/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 10.3