Molecule ID: 53355693

IUPAC Name: [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-acetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] 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 a benzoate ester, an epoxide, a lathyrane diterpenoid and an acetate ester.

SMILES: CC(=O)O[C@@H]1[C@@H]2[C@H]3O[C@]3(C)CC[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][O][C@][Ring1][Ring1][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/c1-16-14-21-20(27(21,4)5)12-13-28(6)25(34-28)22-23(33-18(3)30)17(2)15-29(22,24(16)31)35-26(32)19-10-8-7-9-11-19/h7-11,14,17,20-23,25H,12-13,15H2,1-6H3/b16-14+/t17-,20-,21+,22+,23-,25+,28+,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 82.2 Ų
- LogP: 5.2