Molecule ID: 91666327

IUPAC Name: [(1R,3E,5R,7S,9Z,11R,12S,13S,14S)-13-acetyloxy-11-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,9-dienyl] benzoate

Description: The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has a role as a vasodilator agent. It is an acetate ester, a benzoate ester and a lathyrane diterpenoid.

SMILES: CC(=O)O[C@@H]1[C@@H]2[C@@H](O)/C(C)=C\C[C@H]3[C@@H](/C=C(\C)C(=O)[C@@]2(OC(=O)c2ccccc2)C[C@@H]1C)C3(C)C

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

InChI: InChI=1S/C29H36O6/c1-16-12-13-21-22(28(21,5)6)14-17(2)26(32)29(35-27(33)20-10-8-7-9-11-20)15-18(3)25(34-19(4)30)23(29)24(16)31/h7-12,14,18,21-25,31H,13,15H2,1-6H3/b16-12-,17-14+/t18-,21-,22+,23-,24-,25-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 89.9 Ų
- LogP: 4.7