Molecule ID: 101936047

IUPAC Name: (9bS)-6,9-dihydroxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

Description: The molecule is a tetracyclic diterpenoid with formula C20H22O5, originally isolated from the dried root outer bark of Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a member of benzenediols, a cyclic ketone, a tetracyclic diterpenoid and a gamma-lactone.

SMILES: CC(C)c1cc(O)c2c(c1O)C(=O)CC1C3=C(CC[C@]21C)C(=O)OC3

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

InChI: InChI=1S/C20H22O5/c1-9(2)11-6-15(22)17-16(18(11)23)14(21)7-13-12-8-25-19(24)10(12)4-5-20(13,17)3/h6,9,13,22-23H,4-5,7-8H2,1-3H3/t13?,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 3.2