Molecule ID: 25245907

IUPAC Name: (3R,3aR,5aR,7S,9aR,9bR)-3-[(2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-ol

Description: The molecule is a tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the 3R,3aR,5aR,7S,9aR,9bR-isomer). It is a secondary alcohol, a tertiary alcohol and a tricyclic triterpenoid.

SMILES: CC(C)=CCC/C(C)=C/CC[C@@](C)(O)[C@@H]1CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C

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

InChI: InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)13-10-18-30(8,32)25-15-14-24-28(6)20-17-26(31)27(4,5)23(28)16-19-29(24,25)7/h11,13,23-26,31-32H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,24+,25+,26-,28-,29+,30+/m0/s1

Molecular Properties:
- Polar Surface Area: 40.5 Ų
- LogP: 8.6