2-[1-[4-(3-carboxy-1-oxidanyl-1-oxidanylidene-henicosan-4-yl)oxy-4-oxidanylidene-3-sulfo-butanoyl]oxyoctadecyl]butanedioic acid

Systemtic Name: 2-[1-[4-(3-carboxy-1-oxidanyl-1-oxidanylidene-henicosan-4-yl)oxy-4-oxidanylidene-3-sulfo-butanoyl]oxyoctadecyl]butanedioic acid Openeye Name: 2-[1-[4-[1-(1-carboxy-3-hydroxy-3-oxo-propyl)octadecoxy]-4-oxo-3-sulfo-butanoyl]oxyoctadecyl]butanedioic acid CAS Name: 2-[1-[4-(3-carboxy-1-hydroxy-1-oxoheneicosan-4-yl)oxy-1,4-dioxo-3-sulfobutoxy]octadecyl]butanedioic acid IUPAC Name: 2-[1-[4-(3-carboxy-1-hydroxy-1-oxohenicosan-4-yl)oxy-4-oxo-3-sulfobutanoyl]oxyoctadecyl]butanedioic acid Traditional Name: 2-[1-[4-[1-(1-carboxy-3-hydroxy-3-keto-propyl)octadecoxy]-4-keto-3-sulfo-butanoyl]oxyoctadecyl]succinic acid Formula: C48H86O15S MolecularWeight: 935.25244

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(C(CC(=O)O)C(=O)O)OC(=O)CC(C(=O)OC(CCCCCCCCCCCCCCCCC)C(CC(=O)O)C(=O)O)S(=O)(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(C(CC(=O)O)C(=O)O)OC(=O)CC(C(=O)OC(CCCCCCCCCCCCCCCCC)C(CC(=O)O)C(=O)O)S(=O)(=O)O

InChI

InChI=1S/C48H86O15S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(38(46(54)55)35-43(49)50)62-45(53)37-42(64(59,60)61)48(58)63-41(39(47(56)57)36-44(51)52)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-42H,3-37H2,1-2H3,(H,49,50)(H,51,52)(H,54,55)(H,56,57)(H,59,60,61)