Molecule ID: 58636974

IUPAC Name: (1S,2S,4S,5R,6S,7R,8S,10S,12S)-5,6,7-trihydroxy-1-methyl-6-propan-2-yl-3,9,15-trioxahexacyclo[10.7.0.02,4.02,8.08,10.013,17]nonadec-13(17)-en-16-one

Description: The molecule is an abietane diterpenoid with formula C20H26O7, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite and an anti-inflammatory agent. It is a gamma-lactone, a triol, an epoxide and an abietane diterpenoid.

SMILES: CC(C)[C@]1(O)[C@H](O)[C@@H]2O[C@]23[C@]2(O[C@H]2C[C@H]2C4=C(CC[C@@]23C)C(=O)OC4)[C@@H]1O

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

InChI: InChI=1S/C20H26O7/c1-8(2)18(24)13(21)14-20(27-14)17(3)5-4-9-10(7-25-15(9)22)11(17)6-12-19(20,26-12)16(18)23/h8,11-14,16,21,23-24H,4-7H2,1-3H3/t11-,12-,13+,14-,16+,17-,18-,19+,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 112.0 Ų
- LogP: -0.8