[(2S,3S,4R)-2-(octadecanoylamino)-1-oxidanyl-3-(phenylcarbonyloxy)octadecan-4-yl] benzoate

Systemtic Name: [(2S,3S,4R)-2-(octadecanoylamino)-1-oxidanyl-3-(phenylcarbonyloxy)octadecan-4-yl] benzoate Openeye Name: [(1R)-1-[(1S,2S)-1-benzoyloxy-3-hydroxy-2-(octadecanoylamino)propyl]pentadecyl] benzoate CAS Name: benzoic acid [(2S,3S,4R)-3-benzoyloxy-1-hydroxy-2-(1-oxooctadecylamino)octadecan-4-yl] ester IUPAC Name: [(2S,3S,4R)-3-benzoyloxy-1-hydroxy-2-(octadecanoylamino)octadecan-4-yl] benzoate Traditional Name: benzoic acid [(1R)-1-[(1S,2S)-1-benzoyloxy-3-hydroxy-2-stearamido-propyl]pentadecyl] ester Formula: C50H81NO6 MolecularWeight: 792.18124

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(C(CCCCCCCCCCCCCC)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCC)OC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C50H81NO6/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-35-41-47(53)51-45(42-52)48(57-50(55)44-38-32-29-33-39-44)46(56-49(54)43-36-30-28-31-37-43)40-34-26-24-22-20-16-14-12-10-8-6-4-2/h28-33,36-39,45-46,48,52H,3-27,34-35,40-42H2,1-2H3,(H,51,53)/t45-,46+,48-/m0/s1