3-[1,4-dioctadecoxy-1,4-bis(oxidanylidene)butan-2-yl]sulfanyl-2-(hexadecanoylamino)propanoic acid

Systemtic Name: 3-[1,4-dioctadecoxy-1,4-bis(oxidanylidene)butan-2-yl]sulfanyl-2-(hexadecanoylamino)propanoic acid Openeye Name: 2-(hexadecanoylamino)-3-(3-octadecoxy-1-octadecoxycarbonyl-3-oxo-propyl)sulfanyl-propanoic acid CAS Name: 3-[(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)thio]-2-(1-oxohexadecylamino)propanoic acid IUPAC Name: 3-(1,4-dioctadecoxy-1,4-dioxobutan-2-yl)sulfanyl-2-(hexadecanoylamino)propanoic acid Traditional Name: 3-[(3-keto-3-stearyloxy-1-stearyloxycarbonyl-propyl)thio]-2-palmitamido-propionic acid Formula: C59H113NO7S MolecularWeight: 980.59602

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)SCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCCCCCCC)SCC(C(=O)O)NC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C59H113NO7S/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-66-57(62)52-55(59(65)67-51-48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2)68-53-54(58(63)64)60-56(61)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3/h54-55H,4-53H2,1-3H3,(H,60,61)(H,63,64)