Molecule ID: 94162

IUPAC Name: (4aS,10aS)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one

Description: The molecule is an abietane diterpenoid that is ferruginol in which the methylene group para to the phenolic hydroxy group has been substituted by an oxo group. It has a role as a plant metabolite, an antiviral agent, an antineoplastic agent, an antioxidant and a radical scavenger. It is an abietane diterpenoid, a carbotricyclic compound, a meroterpenoid, a member of phenols and a cyclic terpene ketone. It derives from a ferruginol.

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

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

InChI: InChI=1S/C20H28O2/c1-12(2)13-9-14-15(10-16(13)21)20(5)8-6-7-19(3,4)18(20)11-17(14)22/h9-10,12,18,21H,6-8,11H2,1-5H3/t18-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 37.3 Ų
- LogP: 5.6