Molecule ID: 53363843

IUPAC Name: (4aS,10aS)-5-hydroxy-8-methoxy-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 C21H28O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of phenols and a monomethoxybenzene.

SMILES: COc1c(C(C)C)cc(O)c2c1CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C

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

InChI: InChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 4.5