6-[6-[6-[6-[(E)-1,4-bis(oxidanyl)-4-oxidanylidene-but-2-en-2-yl]oxy-4-oxidanyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-oxidanyl-5-sulfooxy-oxan-3-yl]oxy-4-oxidanyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-oxidanyl-5-sulfooxy-oxane-2-carboxylic acid

Systemtic Name: 6-[6-[6-[6-[(E)-1,4-bis(oxidanyl)-4-oxidanylidene-but-2-en-2-yl]oxy-4-oxidanyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4-oxidanyl-5-sulfooxy-oxan-3-yl]oxy-4-oxidanyl-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-bis(oxidanyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-oxidanyl-5-sulfooxy-oxane-2-carboxylic acid Openeye Name: 6-[6-[2-carboxy-4-hydroxy-6-[4-hydroxy-6-[(E)-3-hydroxy-1-(hydroxymethyl)-3-oxo-prop-1-enoxy]-5-(sulfoamino)-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfooxy-tetrahydropyran-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)tetrahydropyran-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfooxy-tetrahydropyran-2-carboxylic acid CAS Name: 6-[[6-[[2-carboxy-6-[[6-[(E)-1,4-dihydroxy-4-oxobut-2-en-2-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)-3-oxanyl]oxy]-4-hydroxy-5-sulfooxy-3-oxanyl]oxy]-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)-3-oxanyl]oxy]-3-[[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)-2-oxanyl]oxy]-4-hydroxy-5-sulfooxy-2-oxanecarboxylic acid IUPAC Name: 6-[6-[2-carboxy-6-[6-[(E)-1,4-dihydroxy-4-oxobut-2-en-2-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid Traditional Name: 6-[6-[2-carboxy-4-hydroxy-6-[4-hydroxy-6-[(E)-3-hydroxy-3-keto-1-methylol-prop-1-enoxy]-5-(sulfoamino)-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-5-sulfoxy-tetrahydropyran-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfoxymethyl)tetrahydropyran-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfoamino)-6-(sulfoxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfoxy-tetrahydropyran-2-carboxylic acid Formula: C34H55N3O52S8 MolecularWeight: 1594.3094

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Descriptors Computed from Structure

Canonical SMILES:

C(C1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3C(OC(C(C3O)NS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5O)NS(=O)(=O)O)OC(=CC(=O)O)CO)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O

Isomeric SMILES

C(C1C(C(C(C(O1)OC2C(C(C(OC2C(=O)O)OC3C(OC(C(C3O)NS(=O)(=O)O)OC4C(C(C(OC4C(=O)O)OC5C(OC(C(C5O)NS(=O)(=O)O)O/C(=C/C(=O)O)/CO)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O

InChI

InChI=1S/C34H55N3O52S8/c38-2-6(1-10(39)40)78-30-12(36-91(54,55)56)16(43)20(8(80-30)4-76-94(63,64)65)82-33-25(89-97(72,73)74)19(46)23(27(87-33)29(49)50)85-32-13(37-92(57,58)59)17(44)21(9(81-32)5-77-95(66,67)68)83-34-24(88-96(69,70)71)18(45)22(26(86-34)28(47)48)84-31-11(35-90(51,52)53)15(42)14(41)7(79-31)3-75-93(60,61)62/h1,7-9,11-27,30-38,41-46H,2-5H2,(H,39,40)(H,47,48)(H,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b6-1+