Molecule ID: 24873746

IUPAC Name: (1S,3R)-3-[(E)-6-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,5,6,8,8a-hexahydronaphthalen-1-yl]-3-methylhex-3-enyl]-2,2-dimethyl-4-methylidenecyclohexan-1-ol

Description: The molecule is a tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds. It is a tricyclic triterpenoid and a member of octahydronaphthalenes.

SMILES: C=C1CC[C@H](O)C(C)(C)[C@@H]1CC/C(C)=C/CCC1=C(C)CC[C@@]2(C)CCC(C)(C)C[C@@H]12

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

InChI: InChI=1S/C30H50O/c1-21(12-14-25-23(3)13-15-27(31)29(25,6)7)10-9-11-24-22(2)16-17-30(8)19-18-28(4,5)20-26(24)30/h10,25-27,31H,3,9,11-20H2,1-2,4-8H3/b21-10+/t25-,26+,27+,30+/m1/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 8.6