Molecule ID: 52937174

IUPAC Name: (1S,4aS,10aR)-5-hydroxy-1,4a-dimethyl-8-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Description: The molecule is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a hydroxy group at position 11, a propan-2-yl group at position 14 and a carboxy group at position 16. It has been isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and a monocarboxylic acid.

SMILES: CC(C)c1ccc(O)c2c1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C

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

InChI: InChI=1S/C20H28O3/c1-12(2)13-6-8-15(21)17-14(13)7-9-16-19(17,3)10-5-11-20(16,4)18(22)23/h6,8,12,16,21H,5,7,9-11H2,1-4H3,(H,22,23)/t16-,19+,20+/m1/s1

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