Molecule ID: 10483308

IUPAC Name: 2-(1-hydroxy-8,8-dimethyl-3,4-dioxo-6,7-dihydro-5H-phenanthren-2-yl)propyl (Z)-octadec-9-enoate

Description: The molecule is a diterpenoid with a fatty acyl side chain isolated from Salvia miltiorrhiza and has been shown to inhibit platelet aggregation induced by arachidonic acid. It has a role as a metabolite and a platelet aggregation inhibitor. It is a diterpenoid, a fatty acid ester, a carbotricyclic compound and a member of p-quinones. It derives from an oleic acid.

SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C1=C(O)c2ccc3c(c2C(=O)C1=O)CCCC3(C)C

SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O][C][C][C][C][Ring1][O][Branch1][C][C][C]

InChI: InChI=1S/C37H54O5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31(38)42-26-27(2)32-34(39)29-23-24-30-28(21-20-25-37(30,3)4)33(29)36(41)35(32)40/h12-13,23-24,27,39H,5-11,14-22,25-26H2,1-4H3/b13-12-

Molecular Properties:
- Polar Surface Area: 80.7 Ų
- LogP: 11.1