Molecule ID: 53262755

IUPAC Name: [(1R,3E,5R,7S,10E,12S,13S,14S)-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-1-tricyclo[10.3.0.05,7]pentadeca-3,10-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 a lathyrane diterpenoid and a benzoate ester.

SMILES: C/C1=C\[C@H]2[C@@H](O)[C@@H](C)C[C@]2(OC(=O)c2ccccc2)C(=O)/C(C)=C/[C@@H]2[C@H](CC1)C2(C)C

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

InChI: InChI=1S/C27H34O4/c1-16-11-12-20-21(26(20,4)5)14-17(2)24(29)27(15-18(3)23(28)22(27)13-16)31-25(30)19-9-7-6-8-10-19/h6-10,13-14,18,20-23,28H,11-12,15H2,1-5H3/b16-13+,17-14+/t18-,20-,21+,22-,23-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 63.6 Ų
- LogP: 5.4