dodecasodium (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxy-oxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-5-sulfonatooxy-oxane-2-carboxylate

Systemtic Name: dodecasodium (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxy-oxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-5-sulfonatooxy-oxane-2-carboxylate Openeye Name: dodecasodium (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-5-sulfonatooxy-tetrahydropyran-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-methoxy-5-sulfonatooxy-tetrahydropyran-2-carboxylate CAS Name: dodecasodium (2S,3S,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6R)-2-carboxylato-4-methoxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)-3-oxanyl]oxy]-5-sulfonatooxy-3-oxanyl]oxy]-4,5-disulfonatooxy-2-(sulfonatooxymethyl)-3-oxanyl]oxy]-3-[[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)-2-oxanyl]oxy]-4-methoxy-5-sulfonatooxy-2-oxanecarboxylate IUPAC Name: dodecasodium (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-methoxy-5-sulfonatooxyoxane-2-carboxylate Traditional Name: dodecasodium (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-methoxy-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-disulfato-2-(sulfatomethyl)tetrahydropyran-3-yl]oxy-5-sulfato-tetrahydropyran-3-yl]oxy-4,5-disulfato-2-(sulfatomethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-4,5-dimethoxy-3-sulfato-6-(sulfatomethyl)tetrahydropyran-2-yl]oxy-4-methoxy-5-sulfato-tetrahydropyran-2-carboxylate Formula: C35H46Na12O58S10 MolecularWeight: 1991.23218

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Descriptors Computed from Structure

Canonical SMILES:

COC1C(OC(C(C1OC)OS(=O)(=O)[O-])OC2C(C(C(OC2C(=O)[O-])OC3C(OC(C(C3OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC4C(C(C(OC4C(=O)[O-])OC5C(OC(C(C5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CO[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1OC)OS(=O)(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]4C(=O)[O-])O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OC)COS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C35H58O58S10.12Na/c1-70-12-9(6-75-94(40,41)42)79-32(24(15(12)71-2)89-99(55,56)57)83-18-16(72-3)25(90-100(58,59)60)35(85-22(18)29(36)37)82-14-11(8-77-96(46,47)48)80-33(28(93-103(67,68)69)21(14)88-98(52,53)54)84-19-17(73-4)26(91-101(61,62)63)34(86-23(19)30(38)39)81-13-10(7-76-95(43,44)45)78-31(74-5)27(92-102(64,65)66)20(13)87-97(49,50)51;;;;;;;;;;;;/h9-28,31-35H,6-8H2,1-5H3,(H,36,37)(H,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69);;;;;;;;;;;;/q;12*+1/p-12/t9-,10-,11-,12-,13-,14-,15+,16+,17+,18+,19+,20+,21+,22+,23-,24-,25-,26-,27-,28-,31+,32-,33-,34-,35-;;;;;;;;;;;;/m1............/s1