Molecule ID: 2751795

IUPAC Name: (4bS,8aS,10R)-1,10-dihydroxy-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione

Description: The molecule is an abietane diterpenoid that is abieta-8,12-diene substituted by hydroxy groups at positions 7 and 12 and oxo groups at positions 11 and 14 (the 7alpha stereoisomer). It has a role as an antibacterial agent, an antineoplastic agent and a metabolite. It is an abietane diterpenoid, a secondary alcohol, a hydroxyquinone and a member of p-quinones.

SMILES: CC(C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2O

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

InChI: InChI=1S/C20H28O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10-12,21-22H,6-9H2,1-5H3/t11-,12+,20+/m1/s1

Molecular Properties:
- Polar Surface Area: 74.6 Ų
- LogP: 3.1