Molecule ID: 11015016

IUPAC Name: [(1S,2R,3S,4R)-1-acetyloxy-4-(3-hydroxy-3-methylpent-4-enyl)-3,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalen-2-yl] acetate

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

SMILES: C=CC(C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2

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

InChI: InChI=1S/C24H38O5/c1-9-23(7,27)13-14-24(8)15(2)20(28-16(3)25)21(29-17(4)26)19-18(24)11-10-12-22(19,5)6/h9,15,20-21,27H,1,10-14H2,2-8H3/t15-,20-,21+,23?,24-/m1/s1

Molecular Properties:
- Polar Surface Area: 72.8 Ų
- LogP: 4.2