Molecule ID: 643723

IUPAC Name: (1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

Description: The molecule is a labdane diterpenoid in which the labdane skeleton has double bonds at C-12 and C-14 (the former with Z-stereochemistry) and carries a hydroxy group at position C-8. It has a role as a metabolite. It is a labdane diterpenoid and a tertiary alcohol.

SMILES: C=C/C(C)=C\C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O

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

InChI: InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16-,17+,19-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 20.2 Ų
- LogP: 6.4