Molecule ID: 192372

IUPAC Name: 8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid

Description: The molecule is a tricyclic diterpenoid with formula C21H28O3, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a monomethoxybenzene and an alpha,beta-unsaturated monocarboxylic acid.

SMILES: COc1c(C(C)C)ccc2c1CCC1C(C)=C(C(=O)O)CCC21C

SELFIES: [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][C][C][C][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][=C][Ring1][#Branch2][C]

InChI: InChI=1S/C21H28O3/c1-12(2)14-6-9-18-16(19(14)24-5)7-8-17-13(3)15(20(22)23)10-11-21(17,18)4/h6,9,12,17H,7-8,10-11H2,1-5H3,(H,22,23)

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 4.8