octasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-4,5-bis(oxidanyl)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-carboxylato-4-oxidanyl-3-sulfonatooxy-oxan-2-yl]oxy-4-oxidanyl-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-oxidanyl-6-propoxy-5-sulfonatooxy-oxane-2-carboxylate

Systemtic Name: octasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-5-[(2R,3R,4R,5S,6R)-4,5-bis(oxidanyl)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-carboxylato-4-oxidanyl-3-sulfonatooxy-oxan-2-yl]oxy-4-oxidanyl-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-oxidanyl-6-propoxy-5-sulfonatooxy-oxane-2-carboxylate Openeye Name: octasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-3-sulfonatooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydroxy-6-propoxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate CAS Name: octasodium (2R,3S,4S,5R,6R)-3-[[(2R,3R,4R,5S,6R)-5-[[(2R,3R,4S,5S,6R)-6-carboxylato-5-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)-2-oxanyl]oxy]-4-hydroxy-3-sulfonatooxy-2-oxanyl]oxy]-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)-2-oxanyl]oxy]-4-hydroxy-6-propoxy-5-sulfonatooxy-2-oxanecarboxylate IUPAC Name: octasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-3-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-propoxy-5-sulfonatooxyoxane-2-carboxylate Traditional Name: octasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-6-carboxylato-5-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(sulfatomethyl)-3-(sulfonatoamino)tetrahydropyran-2-yl]oxy-4-hydroxy-3-sulfato-tetrahydropyran-2-yl]oxy-4-hydroxy-6-(sulfatomethyl)-3-(sulfonatoamino)tetrahydropyran-2-yl]oxy-4-hydroxy-6-propoxy-5-sulfato-tetrahydropyran-2-carboxylate Formula: C27H38N2Na8O39S6 MolecularWeight: 1390.88878

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Descriptors Computed from Structure

Canonical SMILES:

CCCOC1C(C(C(C(O1)C(=O)[O-])OC2C(C(C(C(O2)COS(=O)(=O)[O-])OC3C(C(C(C(O3)C(=O)[O-])OC4C(C(C(C(O4)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-])O)OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)C(=O)[O-])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)NS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)NS(=O)(=O)[O-])O)OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C27H46N2O39S6.8Na/c1-2-3-57-26-18(67-73(51,52)53)13(33)16(20(65-26)22(35)36)64-25-9(29-70(42,43)44)12(32)15(7(61-25)5-59-72(48,49)50)62-27-19(68-74(54,55)56)14(34)17(21(66-27)23(37)38)63-24-8(28-69(39,40)41)11(31)10(30)6(60-24)4-58-71(45,46)47;;;;;;;;/h6-21,24-34H,2-5H2,1H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;;;;;/q;8*+1/p-8/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21-,24-,25-,26-,27-;;;;;;;;/m1......../s1