[(E,2S,3R)-2-(octadecanoylamino)-1-oxidanyl-octadec-4-en-3-yl] benzoate

Systemtic Name: [(E,2S,3R)-2-(octadecanoylamino)-1-oxidanyl-octadec-4-en-3-yl] benzoate Openeye Name: [(E,1R)-1-[(1S)-2-hydroxy-1-(octadecanoylamino)ethyl]hexadec-2-enyl] benzoate CAS Name: benzoic acid [(E,2S,3R)-1-hydroxy-2-(1-oxooctadecylamino)octadec-4-en-3-yl] ester IUPAC Name: [(E,2S,3R)-1-hydroxy-2-(octadecanoylamino)octadec-4-en-3-yl] benzoate Traditional Name: benzoic acid [(E,1R)-1-[(1S)-2-hydroxy-1-stearamido-ethyl]hexadec-2-enyl] ester Formula: C43H75NO4 MolecularWeight: 670.0599

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)OC(=O)C1=CC=CC=C1

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)OC(=O)C1=CC=CC=C1

InChI

InChI=1S/C43H75NO4/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-33-37-42(46)44-40(38-45)41(48-43(47)39-34-30-29-31-35-39)36-32-27-25-23-21-19-16-14-12-10-8-6-4-2/h29-32,34-36,40-41,45H,3-28,33,37-38H2,1-2H3,(H,44,46)/b36-32+/t40-,41+/m0/s1