Molecule ID: 100929735

IUPAC Name: (4aS,10aS)-6-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 having formula C21H28O2, originally isolated from the roots of Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether and an alpha,beta-unsaturated monocarboxylic acid.

SMILES: COc1cc2c(cc1C(C)C)CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C

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

InChI: InChI=1S/C21H28O3/c1-12(2)16-10-14-6-7-17-13(3)15(20(22)23)8-9-21(17,4)18(14)11-19(16)24-5/h10-12,17H,6-9H2,1-5H3,(H,22,23)/t17-,21-/m0/s1

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