[(2S,3R,4E,8Z)-2-(hexadecanoylamino)-1-oxidanyl-octadeca-4,8-dien-3-yl] benzoate

Systemtic Name: [(2S,3R,4E,8Z)-2-(hexadecanoylamino)-1-oxidanyl-octadeca-4,8-dien-3-yl] benzoate Openeye Name: [(1R,2E,6Z)-1-[(1S)-1-(hexadecanoylamino)-2-hydroxy-ethyl]hexadeca-2,6-dienyl] benzoate CAS Name: benzoic acid [(2S,3R,4E,8Z)-1-hydroxy-2-(1-oxohexadecylamino)octadeca-4,8-dien-3-yl] ester IUPAC Name: [(2S,3R,4E,8Z)-2-(hexadecanoylamino)-1-hydroxyoctadeca-4,8-dien-3-yl] benzoate Traditional Name: benzoic acid [(1R,2E,6Z)-1-[(1S)-2-hydroxy-1-palmitamido-ethyl]hexadeca-2,6-dienyl] ester Formula: C41H69NO4 MolecularWeight: 639.99086

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)NC(CO)C(C=CCCC=CCCCCCCCCC)OC(=O)C1=CC=CC=C1

Isomeric SMILES

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

InChI

InChI=1S/C41H69NO4/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/h19,21,27-30,32-34,38-39,43H,3-18,20,22-26,31,35-36H2,1-2H3,(H,42,44)/b21-19-,34-30+/t38-,39+/m0/s1