[2-[(E)-octadec-9-enoyl]oxy-3-(2-pyrrolidin-1-ylethylsulfanylcarbonylamino)propyl] (E)-octadec-9-enoate

Systemtic Name: [2-[(E)-octadec-9-enoyl]oxy-3-(2-pyrrolidin-1-ylethylsulfanylcarbonylamino)propyl] (E)-octadec-9-enoate Openeye Name: [2-[(E)-octadec-9-enoyl]oxy-3-(2-pyrrolidin-1-ylethylsulfanylcarbonylamino)propyl] (E)-octadec-9-enoate CAS Name: (E)-9-octadecenoic acid [2-[(E)-1-oxooctadec-9-enoxy]-3-[[oxo-[2-(1-pyrrolidinyl)ethylthio]methyl]amino]propyl] ester IUPAC Name: [2-[(E)-octadec-9-enoyl]oxy-3-(2-pyrrolidin-1-ylethylsulfanylcarbonylamino)propyl] (E)-octadec-9-enoate Traditional Name: (E)-octadec-9-enoic acid [2-[(E)-octadec-9-enoyl]oxy-3-[(2-pyrrolidinoethylthio)carbonylamino]propyl] ester Formula: C46H84N2O5S MolecularWeight: 777.23456

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OCC(CNC(=O)SCCN1CCCC1)OC(=O)CCCCCCCC=CCCCCCCCC

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CNC(=O)SCCN1CCCC1)OC(=O)CCCCCCC/C=C/CCCCCCCC

InChI

InChI=1S/C46H84N2O5S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-44(49)52-42-43(41-47-46(51)54-40-39-48-37-33-34-38-48)53-45(50)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,47,51)/b19-17+,20-18+