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dodecasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-bis(oxidanyl)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-phenylmethoxy-6-propan-2-yloxy-5-sulfonatooxy-oxan-3-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:	dodecasodium (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-bis(oxidanyl)-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-phenylmethoxy-6-propan-2-yloxy-5-sulfonatooxy-oxan-3-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:	dodecasodium (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-4-benzyloxy-2-carboxylato-6-isopropoxy-5-sulfonatooxy-tetrahydropyran-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfonatooxy-tetrahydropyran-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)tetrahydropyran-2-yl]oxy-4-hydro
CAS Name:	dodecasodium (2R,3S,4S,5R,6R)-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-2-carboxylato-6-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4S,5R,6R)-2-carboxylato-4-phenylmethoxy-6-propan-2-yloxy-5-sulfonatooxy-3-oxanyl]oxy]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)-3-oxanyl]oxy]-4-hydroxy-5-sulfonatooxy-3-oxanyl]oxy]-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)-3-oxanyl]oxy]-3-[[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)-2-oxanyl]oxy]-4-hydroxy-5-sulfonatooxy-2-oxanecarboxylate
IUPAC Name:	dodecasodium (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-phenylmethoxy-6-propan-2-yloxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxan-3-yl]oxy-4-hydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate
Traditional Name:	dodecasodium (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-4-benzoxy-2-carboxylato-6-isopropoxy-5-sulfato-tetrahydropyran-3-yl]oxy-4-hydroxy-2-(sulfatomethyl)-5-(sulfonatoamino)tetrahydropyran-3-yl]oxy-2-carboxylato-4-hydroxy-5-sulfato-tetrahydropyran-3-yl]oxy-4-hydroxy-2-(sulfatomethyl)-5-(sulfonatoamino)tetrahydropyran-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(sulfatomethyl)-3-(sulfonatoamino)tetrahydropyran-2-yl]oxy-4-hydroxy-5-sulfato-tetrahydropyra
Formula:	C₄₆H₅₉N₃Na₁₂O₅₈S₉
MolecularWeight:	2146.4082

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1C(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-])OC5C(C(C(C(O5)C(=O)[O-])OC6C(C(C(C(O6)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-])O)NS(=O)(=O)[O-])OCC7=CC=CC=C7)OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC(C)O[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[C@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)C(=O)[O-])O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)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-])O)NS(=O)(=O)[O-])OCC7=CC=CC=C7)OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C46H71N3O58S9.12Na/c1-12(2)93-46-37(107-116(86,87)88)32(89-8-13-6-4-3-5-7-13)33(36(104-46)40(60)61)101-43-19(49-110(68,69)70)23(53)27(16(96-43)11-92-113(77,78)79)98-45-31(106-115(83,84)85)25(55)29(35(103-45)39(58)59)100-42-18(48-109(65,66)67)22(52)26(15(95-42)10-91-112(74,75)76)97-44-30(105-114(80,81)82)24(54)28(34(102-44)38(56)57)99-41-17(47-108(62,63)64)21(51)20(50)14(94-41)9-90-111(71,72)73;;;;;;;;;;;;/h3-7,12,14-37,41-55H,8-11H2,1-2H3,(H,56,57)(H,58,59)(H,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88);;;;;;;;;;;;/q;12*+1/p-12/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24+,25+,26-,27-,28+,29+,30-,31-,32+,33+,34-,35-,36-,37-,41-,42-,43-,44-,45-,46-;;;;;;;;;;;;/m1............/s1

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