Molecule ID: 101712250

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

Description: The molecule is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid.

SMILES: CC1=C(C(=O)O)CC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12

SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][=C]

InChI: InChI=1S/C20H26O2/c1-12(2)14-5-8-18-15(11-14)6-7-17-13(3)16(19(21)22)9-10-20(17,18)4/h5,8,11-12,17H,6-7,9-10H2,1-4H3,(H,21,22)/t17-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 4.9