Molecule ID: 9841926

IUPAC Name: [(1R,3R,4R,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate

Description: The molecule is a labdane diterpenoid that is isolated from the fruits of Vitex rotundifolia. It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is a labdane diterpenoid, an acetate ester, a member of furans, a tertiary alcohol and a carbobicyclic compound.

SMILES: CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCc2ccoc2)[C@@]2(C)CCCC(C)(C)[C@H]12

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

InChI: InChI=1S/C22H34O4/c1-15-13-18(26-16(2)23)19-20(3,4)9-6-10-21(19,5)22(15,24)11-7-17-8-12-25-14-17/h8,12,14-15,18-19,24H,6-7,9-11,13H2,1-5H3/t15-,18-,19+,21+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 59.7 Ų
- LogP: 5.0