tridecasodium 3-[4,5-bis(oxidanyl)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[2-carboxylato-6-[6-[(E)-4-oxidanidyl-1-oxidanyl-4-oxidanylidene-but-2-en-2-yl]oxy-4-oxidanyl-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-oxidanyl-5-sulfonatooxy-oxan-3-yl]oxy-4-oxidanyl-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-oxidanyl-5-sulfonatooxy-oxane-2-carboxylate

Systemtic Name: tridecasodium 3-[4,5-bis(oxidanyl)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[6-[2-carboxylato-6-[6-[(E)-4-oxidanidyl-1-oxidanyl-4-oxidanylidene-but-2-en-2-yl]oxy-4-oxidanyl-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-oxidanyl-5-sulfonatooxy-oxan-3-yl]oxy-4-oxidanyl-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-oxidanyl-5-sulfonatooxy-oxane-2-carboxylate Openeye Name: tridecasodium 6-[6-[2-carboxylato-4-hydroxy-6-[4-hydroxy-6-[(E)-1-(hydroxymethyl)-3-oxido-3-oxo-prop-1-enoxy]-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate CAS Name: tridecasodium 6-[[6-[[2-carboxylato-4-hydroxy-6-[[4-hydroxy-6-[(E)-1-hydroxy-4-oxido-4-oxobut-2-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)-3-oxanyl]oxy]-5-sulfonatooxy-3-oxanyl]oxy]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)-3-oxanyl]oxy]-3-[[4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)-2-oxanyl]oxy]-4-hydroxy-5-sulfonatooxy-2-oxanecarboxylate IUPAC Name: tridecasodium 6-[6-[2-carboxylato-4-hydroxy-6-[4-hydroxy-6-[(E)-1-hydroxy-4-oxido-4-oxobut-2-en-2-yl]oxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate Traditional Name: tridecasodium 6-[6-[2-carboxylato-4-hydroxy-6-[4-hydroxy-6-[(E)-3-keto-1-methylol-3-oxido-prop-1-enoxy]-2-(sulfatomethyl)-5-(sulfonatoamino)tetrahydropyran-3-yl]oxy-5-sulfato-tetrahydropyran-3-yl]oxy-4-hydroxy-2-(sulfatomethyl)-5-(sulfonatoamino)tetrahydropyran-3-yl]oxy-3-[4,5-dihydroxy-6-(sulfatomethyl)-3-(sulfonatoamino)tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfato-tetrahydropyran-2-carboxylate Formula: C34H44N3Na13O52S8+2 MolecularWeight: 1882.08907

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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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

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-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C34H55N3O52S8.13Na/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);;;;;;;;;;;;;/q;13*+1/p-11/b6-1+;;;;;;;;;;;;;