[(E,2S,3R)-2-(octanoylamino)-3-oxidanyl-octadec-4-enyl] benzoate

Systemtic Name: [(E,2S,3R)-2-(octanoylamino)-3-oxidanyl-octadec-4-enyl] benzoate Openeye Name: [(E,2S,3R)-3-hydroxy-2-(octanoylamino)octadec-4-enyl] benzoate CAS Name: benzoic acid [(E,2S,3R)-3-hydroxy-2-(1-oxooctylamino)octadec-4-enyl] ester IUPAC Name: [(E,2S,3R)-3-hydroxy-2-(octanoylamino)octadec-4-enyl] benzoate Traditional Name: benzoic acid [(E,2S,3R)-2-(caprylylamino)-3-hydroxy-octadec-4-enyl] ester Formula: C33H55NO4 MolecularWeight: 529.7941

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC=CC(C(COC(=O)C1=CC=CC=C1)NC(=O)CCCCCCC)O

Isomeric SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)C1=CC=CC=C1)NC(=O)CCCCCCC)O

InChI

InChI=1S/C33H55NO4/c1-3-5-7-9-10-11-12-13-14-15-16-18-22-26-31(35)30(34-32(36)27-23-17-8-6-4-2)28-38-33(37)29-24-20-19-21-25-29/h19-22,24-26,30-31,35H,3-18,23,27-28H2,1-2H3,(H,34,36)/b26-22+/t30-,31+/m0/s1