3-[3-acetamido-4-[5-[3-acetamido-4-methoxy-6-[(4-oxidanyl-4-oxidanylidene-butanoyl)oxymethyl]-5-sulfooxy-oxan-2-yl]oxy-6-carboxy-3,4-bis[(4-oxidanyl-4-oxidanylidene-butanoyl)oxy]oxan-2-yl]oxy-6-[(4-oxidanyl-4-oxidanylidene-butanoyl)oxymethyl]-5-sulfooxy-oxan-2-yl]oxy-6-methyl-4-oxidanyl-5-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-oxane-2-carboxylic acid

Systemtic Name: 3-[3-acetamido-4-[5-[3-acetamido-4-methoxy-6-[(4-oxidanyl-4-oxidanylidene-butanoyl)oxymethyl]-5-sulfooxy-oxan-2-yl]oxy-6-carboxy-3,4-bis[(4-oxidanyl-4-oxidanylidene-butanoyl)oxy]oxan-2-yl]oxy-6-[(4-oxidanyl-4-oxidanylidene-butanoyl)oxymethyl]-5-sulfooxy-oxan-2-yl]oxy-6-methyl-4-oxidanyl-5-(4-oxidanyl-4-oxidanylidene-butanoyl)oxy-oxane-2-carboxylic acid Openeye Name: 3-[3-acetamido-4-[5-[3-acetamido-6-[(4-hydroxy-4-oxo-butanoyl)oxymethyl]-4-methoxy-5-sulfooxy-tetrahydropyran-2-yl]oxy-6-carboxy-3,4-bis[(4-hydroxy-4-oxo-butanoyl)oxy]tetrahydropyran-2-yl]oxy-6-[(4-hydroxy-4-oxo-butanoyl)oxymethyl]-5-sulfooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-(4-hydroxy-4-oxo-butanoyl)oxy-6-methyl-tetrahydropyran-2-carboxylic acid CAS Name: 3-[[3-acetamido-4-[[5-[[3-acetamido-6-[(4-hydroxy-1,4-dioxobutoxy)methyl]-4-methoxy-5-sulfooxy-2-oxanyl]oxy]-6-carboxy-3,4-bis(4-hydroxy-1,4-dioxobutoxy)-2-oxanyl]oxy]-6-[(4-hydroxy-1,4-dioxobutoxy)methyl]-5-sulfooxy-2-oxanyl]oxy]-4-hydroxy-5-(4-hydroxy-1,4-dioxobutoxy)-6-methyl-2-oxanecarboxylic acid IUPAC Name: 3-[3-acetamido-4-[5-[3-acetamido-6-[(4-hydroxy-4-oxobutanoyl)oxymethyl]-4-methoxy-5-sulfooxyoxan-2-yl]oxy-6-carboxy-3,4-bis[(4-hydroxy-4-oxobutanoyl)oxy]oxan-2-yl]oxy-6-[(4-hydroxy-4-oxobutanoyl)oxymethyl]-5-sulfooxyoxan-2-yl]oxy-4-hydroxy-5-(4-hydroxy-4-oxobutanoyl)oxy-6-methyloxane-2-carboxylic acid Traditional Name: 3-[3-acetamido-4-[5-[3-acetamido-6-[(4-hydroxy-4-keto-butanoyl)oxymethyl]-4-methoxy-5-sulfoxy-tetrahydropyran-2-yl]oxy-6-carboxy-3,4-bis[(4-hydroxy-4-keto-butanoyl)oxy]tetrahydropyran-2-yl]oxy-6-[(4-hydroxy-4-keto-butanoyl)oxymethyl]-5-sulfoxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-(4-hydroxy-4-keto-butanoyl)oxy-6-methyl-tetrahydropyran-2-carboxylic acid Formula: C50H68N2O43S2 MolecularWeight: 1449.19252

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)COC(=O)CCC(=O)O)OS(=O)(=O)O)OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)COC(=O)CCC(=O)O)OS(=O)(=O)O)OC)NC(=O)C)OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)NC(=O)C)O)OC(=O)CCC(=O)O

Isomeric SMILES

CC1C(C(C(C(O1)C(=O)O)OC2C(C(C(C(O2)COC(=O)CCC(=O)O)OS(=O)(=O)O)OC3C(C(C(C(O3)C(=O)O)OC4C(C(C(C(O4)COC(=O)CCC(=O)O)OS(=O)(=O)O)OC)NC(=O)C)OC(=O)CCC(=O)O)OC(=O)CCC(=O)O)NC(=O)C)O)OC(=O)CCC(=O)O

InChI

InChI=1S/C50H68N2O43S2/c1-17-35(87-29(67)12-7-24(59)60)34(70)40(43(84-17)46(71)72)91-49-33(52-19(3)54)39(37(95-97(78,79)80)21(86-49)16-83-28(66)11-6-23(57)58)90-50-45(89-31(69)14-9-26(63)64)42(88-30(68)13-8-25(61)62)41(44(93-50)47(73)74)92-48-32(51-18(2)53)38(81-4)36(94-96(75,76)77)20(85-48)15-82-27(65)10-5-22(55)56/h17,20-21,32-45,48-50,70H,5-16H2,1-4H3,(H,51,53)(H,52,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,71,72)(H,73,74)(H,75,76,77)(H,78,79,80)