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

Systemtic Name: [(E,2S,3R)-1-oxidanyl-2-(tetracosanoylamino)octadec-4-en-3-yl] benzoate Openeye Name: [(E,1R)-1-[(1S)-2-hydroxy-1-(tetracosanoylamino)ethyl]hexadec-2-enyl] benzoate CAS Name: benzoic acid [(E,2S,3R)-1-hydroxy-2-(1-oxotetracosylamino)octadec-4-en-3-yl] ester IUPAC Name: [(E,2S,3R)-1-hydroxy-2-(tetracosanoylamino)octadec-4-en-3-yl] benzoate Traditional Name: benzoic acid [(E,1R)-1-[(1S)-2-hydroxy-1-(tetracosanoylamino)ethyl]hexadec-2-enyl] ester Formula: C49H87NO4 MolecularWeight: 754.21938

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C49H87NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-39-43-48(52)50-46(44-51)47(54-49(53)45-40-36-35-37-41-45)42-38-33-31-29-27-25-16-14-12-10-8-6-4-2/h35-38,40-42,46-47,51H,3-34,39,43-44H2,1-2H3,(H,50,52)/b42-38+/t46-,47+/m0/s1