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

Systemtic Name: [(2S,3S,4R)-2-(hexacosanoylamino)-1-oxidanyl-3-(phenylcarbonyloxy)octadecan-4-yl] benzoate Openeye Name: [(1R)-1-[(1S,2S)-1-benzoyloxy-2-(hexacosanoylamino)-3-hydroxy-propyl]pentadecyl] benzoate CAS Name: benzoic acid [(2S,3S,4R)-3-benzoyloxy-1-hydroxy-2-(1-oxohexacosylamino)octadecan-4-yl] ester IUPAC Name: [(2S,3S,4R)-3-benzoyloxy-2-(hexacosanoylamino)-1-hydroxyoctadecan-4-yl] benzoate Traditional Name: benzoic acid [(1R)-1-[(1S,2S)-1-benzoyloxy-2-(hexacosanoylamino)-3-hydroxy-propyl]pentadecyl] ester Formula: C58H97NO6 MolecularWeight: 904.39388

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/C58H97NO6/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-43-49-55(61)59-53(50-60)56(65-58(63)52-46-40-37-41-47-52)54(64-57(62)51-44-38-36-39-45-51)48-42-34-32-30-28-16-14-12-10-8-6-4-2/h36-41,44-47,53-54,56,60H,3-35,42-43,48-50H2,1-2H3,(H,59,61)/t53-,54+,56-/m0/s1