2-[1-[4-(2-carboxy-2-methyl-1-oxidanyl-1-oxidanylidene-icosan-3-yl)oxy-4-oxidanylidene-3-sulfo-butanoyl]oxyoctadecyl]-2-methyl-propanedioic acid

Systemtic Name: 2-[1-[4-(2-carboxy-2-methyl-1-oxidanyl-1-oxidanylidene-icosan-3-yl)oxy-4-oxidanylidene-3-sulfo-butanoyl]oxyoctadecyl]-2-methyl-propanedioic acid Openeye Name: 2-[1-[4-[1-(1-carboxy-2-hydroxy-1-methyl-2-oxo-ethyl)octadecoxy]-4-oxo-3-sulfo-butanoyl]oxyoctadecyl]-2-methyl-propanedioic acid CAS Name: 2-[1-[4-(2-carboxy-1-hydroxy-2-methyl-1-oxoeicosan-3-yl)oxy-1,4-dioxo-3-sulfobutoxy]octadecyl]-2-methylpropanedioic acid IUPAC Name: 2-[1-[4-(2-carboxy-1-hydroxy-2-methyl-1-oxoicosan-3-yl)oxy-4-oxo-3-sulfobutanoyl]oxyoctadecyl]-2-methylpropanedioic acid Traditional Name: 2-[1-[4-[1-(1-carboxy-2-hydroxy-2-keto-1-methyl-ethyl)octadecoxy]-4-keto-3-sulfo-butanoyl]oxyoctadecyl]-2-methyl-malonic acid Formula: C48H86O15S MolecularWeight: 935.25244

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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