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

Systemtic Name: [(E,2S,3R)-2-(hexadecanoylamino)-1-oxidanyl-octadec-4-en-3-yl] benzoate Openeye Name: [(E,1R)-1-[(1S)-1-(hexadecanoylamino)-2-hydroxy-ethyl]hexadec-2-enyl] benzoate CAS Name: benzoic acid [(E,2S,3R)-1-hydroxy-2-(1-oxohexadecylamino)octadec-4-en-3-yl] ester IUPAC Name: [(E,2S,3R)-2-(hexadecanoylamino)-1-hydroxyoctadec-4-en-3-yl] benzoate Traditional Name: benzoic acid [(E,1R)-1-[(1S)-2-hydroxy-1-palmitamido-ethyl]hexadec-2-enyl] ester Formula: C41H71NO4 MolecularWeight: 642.00674

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C41H71NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-30-34-39(46-41(45)37-32-28-27-29-33-37)38(36-43)42-40(44)35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-30,32-34,38-39,43H,3-26,31,35-36H2,1-2H3,(H,42,44)/b34-30+/t38-,39+/m0/s1