Molecule ID: 11724191

IUPAC Name: (4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-6,8a,9,10-tetrahydro-5H-phenanthrene-1,4,7-trione

Description: The molecule is an abietane diterpenoid with formula C20H26O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of p-quinones, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid and a primary alcohol.

SMILES: CC(C)C1=CC(=O)C2=C(CC[C@H]3[C@@](C)(CO)C(=O)CC[C@]23C)C1=O

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

InChI: InChI=1S/C20H26O4/c1-11(2)13-9-14(22)17-12(18(13)24)5-6-15-19(17,3)8-7-16(23)20(15,4)10-21/h9,11,15,21H,5-8,10H2,1-4H3/t15-,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 71.4 Ų
- LogP: 2.7