Molecule ID: 162209

IUPAC Name: (4aR,10aS)-6-hydroxy-1,1-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-4a-carboxylic acid

Description: The molecule is an abietane diterpenoid that is abieta-8,11,13-trien-20-oic acid substituted by a hydroxy group at position 12. It has been isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a tricyclic diterpenoid, a member of phenols, an abietane diterpenoid and a monocarboxylic acid.

SMILES: CC(C)c1cc2c(cc1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2

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

InChI: InChI=1S/C20H28O3/c1-12(2)14-10-13-6-7-17-19(3,4)8-5-9-20(17,18(22)23)15(13)11-16(14)21/h10-12,17,21H,5-9H2,1-4H3,(H,22,23)/t17-,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 57.5 Ų
- LogP: 5.2