Molecule ID: 53355696

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

Description: The molecule is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, a cinnamate ester and a tertiary alpha-hydroxy ketone.

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

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

InChI: InChI=1S/C29H36O5/c1-17-11-13-21-22(28(21,4)5)15-18(2)27(32)29(33)16-19(3)26(24(29)25(17)31)34-23(30)14-12-20-9-7-6-8-10-20/h6-12,14-15,19,21-22,24-26,31,33H,13,16H2,1-5H3/b14-12+,17-11-,18-15+/t19-,21-,22+,24-,25-,26-,29+/m0/s1

Molecular Properties:
- Polar Surface Area: 83.8 Ų
- LogP: 4.6