Molecule ID: 70697782

IUPAC Name: (1S,2S,5R,6S,8S,11S,12S)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-13-one

Description: The molecule is a kaurane diterpenoid that is (5beta,8alpha,13alpha)-18,20-epoxykauran-18-one substituted by a hydroxy group at position 16. Isolated from the roots of Tripterygium wilfordii, it exhibits anti-HIV activity. It has a role as a plant metabolite and an anti-HIV agent. It is a diterpene lactone, a kaurane diterpenoid, a tertiary alcohol and an organic heteropentacyclic compound.

SMILES: C[C@]1(O)C[C@@]23CC[C@H]4[C@]5(CCC[C@]4(C)C(=O)OC5)[C@H]2CC[C@@H]1C3

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

InChI: InChI=1S/C20H30O3/c1-17-7-3-8-20(12-23-16(17)21)14(17)6-9-19-10-13(4-5-15(19)20)18(2,22)11-19/h13-15,22H,3-12H2,1-2H3/t13-,14-,15+,17+,18+,19+,20-/m1/s1

Molecular Properties:
- Polar Surface Area: 46.5 Ų
- LogP: 3.8