Molecule ID: 159330

IUPAC Name: (1R,4aR,10aS)-5-hydroxy-1-(hydroxymethyl)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one

Description: The molecule is a tricyclic diterpenoid having formula C21H30O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a tricyclic diterpenoid, an aromatic ether, a cyclic ketone, a member of phenols and a primary alcohol.

SMILES: COc1c(C(C)C)cc(O)c2c1CC[C@H]1[C@@]2(C)CCC(=O)[C@@]1(C)CO

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

InChI: InChI=1S/C21H30O4/c1-12(2)14-10-15(23)18-13(19(14)25-5)6-7-16-20(18,3)9-8-17(24)21(16,4)11-22/h10,12,16,22-23H,6-9,11H2,1-5H3/t16-,20+,21-/m0/s1

Molecular Properties:
- Polar Surface Area: 66.8 Ų
- LogP: 4.2