Molecule ID: 73349491

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

SMILES: CC(=O)O[C@@H]1C[C@@H](C)[C@](O)(CCC2=CC(=O)OC2O)[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][=C][C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][Ring1][=Branch2]

InChI: InChI=1S/C22H34O6/c1-13-11-16(27-14(2)23)18-20(3,4)8-6-9-21(18,5)22(13,26)10-7-15-12-17(24)28-19(15)25/h12-13,16,18-19,25-26H,6-11H2,1-5H3/t13-,16-,18+,19?,21+,22-/m1/s1

Molecular Properties:
- Polar Surface Area: 93.1 Ų
- LogP: 3.2