Molecule ID: 21636178

IUPAC Name: [(1R,3R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-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 trifolia L. and Vitex agnus-castus It has a role as a plant metabolite, an apoptosis inducer and an antineoplastic agent. It is an acetate ester, a carbobicyclic compound, a labdane diterpenoid, a tertiary alcohol and a butenolide.

SMILES: CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2)[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][=N][C][C][C][=C][C][=Branch1][C][=O][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/C22H34O5/c1-14-11-17(27-15(2)23)19-20(3,4)8-6-9-21(19,5)22(14,25)10-7-16-12-18(24)26-13-16/h12,14,17,19,25H,6-11,13H2,1-5H3/t14-,17-,19+,21+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 3.8