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

Systemtic Name: [(E,2S,3R)-2-(octanoylamino)-3-(oxan-2-yloxy)octadec-4-enyl] benzoate Openeye Name: [(E,2S,3R)-2-(octanoylamino)-3-tetrahydropyran-2-yloxy-octadec-4-enyl] benzoate CAS Name: benzoic acid [(E,2S,3R)-3-(2-oxanyloxy)-2-(1-oxooctylamino)octadec-4-enyl] ester IUPAC Name: [(E,2S,3R)-2-(octanoylamino)-3-(oxan-2-yloxy)octadec-4-enyl] benzoate Traditional Name: benzoic acid [(E,2S,3R)-2-(caprylylamino)-3-tetrahydropyran-2-yloxy-octadec-4-enyl] ester Formula: C38H63NO5 MolecularWeight: 613.91052

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCC=CC(C(COC(=O)C1=CC=CC=C1)NC(=O)CCCCCCC)OC2CCCCO2

Isomeric SMILES

CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)C1=CC=CC=C1)NC(=O)CCCCCCC)OC2CCCCO2

InChI

InChI=1S/C38H63NO5/c1-3-5-7-9-10-11-12-13-14-15-16-18-22-28-35(44-37-30-24-25-31-42-37)34(39-36(40)29-23-17-8-6-4-2)32-43-38(41)33-26-20-19-21-27-33/h19-22,26-28,34-35,37H,3-18,23-25,29-32H2,1-2H3,(H,39,40)/b28-22+/t34-,35+,37?/m0/s1