Molecule ID: 56662948

IUPAC Name: [(1R,3E,5R,7S,9Z,11S,12R,13S,14S)-11,13-dihydroxy-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 a lathyrane diterpenoid and a benzoate ester.

SMILES: C/C1=C/C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@@H]1O)C2(C)C

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

InChI: InChI=1S/C27H34O5/c1-15-11-12-19-20(26(19,4)5)13-16(2)24(30)27(14-17(3)23(29)21(27)22(15)28)32-25(31)18-9-7-6-8-10-18/h6-11,13,17,19-23,28-29H,12,14H2,1-5H3/b15-11-,16-13+/t17-,19-,20+,21-,22+,23-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 4.2