tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide

C105H171Ca3N3Na15O104S12+3 — CID 158888000

IUPACtricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide
SMILESCC1C(C)[C@@H](C)OC(COS(=O)(=O)[O-])[C@H]1O[C@@H]1O[C@@H]([NH2+][O-])C(O[C@H]2OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]3OC(C(=O)[O-])[C@@H](O[C@H]4OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O)C4C)[C@H](O)C3O)[C@H](C)C2C)C(O)C1OS(=O)(=O)[O-].CO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H]([NH2+][O-])[C@@H](O[C@H]3OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]4OC(C(=O)[O-])C(O[C@H]5OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O)C5C)[C@H](O)C4O)C(C)C3C)C(C)C2OS(=O)(=O)[O-])C(O)C1C.CO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H]([NH2+][O-])[C@@H](O[C@H]3OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]4OC(C(=O)[O-])[C@@H](O[C@H]5OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O)C5C)[C@H](O)C4C)[C@H](C)C3C)C(O)C2OS(=O)(=O)[O-])C(O)C1C.[Ca+2].[Ca+2].[Ca+2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-]
InChIInChI=1S/2C35H61NO34S4.C35H61NO33S4.3Ca.15Na.3H2O/c1-10-11(2)32(65-24-14(5)25(70-74(54,55)56)35(69-29(24)36-44)66-26-17(9-60-73(51,52)53)62-31(57-6)13(4)19(26)38)63-16(8-59-72(48,49)50)23(10)64-34-22(41)21(40)27(28(68-34)30(42)43)67-33-12(3)18(37)20(39)15(61-33)7-58-71(45,46)47;1-10-11(2)32(67-26-22(41)27(70-74(54,55)56)35(69-29(26)36-44)65-24-17(9-60-73(51,52)53)62-31(57-6)13(4)19(24)38)63-16(8-59-72(48,49)50)23(10)64-34-14(5)20(39)25(28(68-34)30(42)43)66-33-12(3)18(37)21(40)15(61-33)7-58-71(45,46)47;1-10-11(2)24(17(60-15(10)6)8-58-71(48,49)50)64-35-28(69-73(54,55)56)23(41)27(30(36-44)68-35)66-32-13(4)12(3)25(18(62-32)9-59-72(51,52)53)63-34-22(40)21(39)26(29(67-34)31(42)43)65-33-14(5)19(37)20(38)16(61-33)7-57-70(45,46)47;;;;;;;;;;;;;;;;;;;;;/h2*10-29,31-35,37-41H,7-9,36H2,1-6H3,(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);10-30,32-35,37-41H,7-9,36H2,1-6H3,(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;;;;;;;;;;;;;;;;3*1H2/q;;;3*+2;15*+1;;;/p-18/t10?,11?,12?,13?,14?,15?,16?,17?,18-,19?,20-,21-,22?,23+,24+,25?,26-,27?,28?,29-,31+,32-,33-,34-,35-;10-,11?,12?,13?,14?,15?,16?,17?,18-,19?,20-,21-,22?,23+,24-,25+,26+,27?,28?,29-,31+,32-,33-,34-,35-;10?,11?,12-,13?,14?,15-,16?,17?,18?,19-,20-,21-,22?,23?,24+,25+,26+,27?,28?,29?,30-,32-,33-,34-,35-;;;;;;;;;;;;;;;;;;;;;/m111...................../s1
InChIKeySOKYWWHNHJQMFL-VSARLXRBSA-A
MW3989.33 g/mol
LogP-73.71
Rot. Bonds65

About tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide

tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide (PubChem CID 158888000) has the molecular formula C105H171Ca3N3Na15O104S12+3 and a molecular weight of 3989.33 g/mol. Its IUPAC name is tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide.

Molecular Properties

Compound Nametricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide
PubChem CID158888000
Molecular FormulaC105H171Ca3N3Na15O104S12+3
Molecular Weight3989.33 g/mol
Exact Mass3986.22
IUPAC Nametricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide
SMILESCC1C(C)[C@@H](C)OC(COS(=O)(=O)[O-])[C@H]1O[C@@H]1O[C@@H]([NH2+][O-])C(O[C@H]2OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]3OC(C(=O)[O-])[C@@H](O[C@H]4OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O)C4C)[C@H](O)C3O)[C@H](C)C2C)C(O)C1OS(=O)(=O)[O-].CO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H]([NH2+][O-])[C@@H](O[C@H]3OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]4OC(C(=O)[O-])C(O[C@H]5OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O)C5C)[C@H](O)C4O)C(C)C3C)C(C)C2OS(=O)(=O)[O-])C(O)C1C.CO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H]([NH2+][O-])[C@@H](O[C@H]3OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]4OC(C(=O)[O-])[C@@H](O[C@H]5OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O)C5C)[C@H](O)C4C)[C@H](C)C3C)C(O)C2OS(=O)(=O)[O-])C(O)C1C.[Ca+2].[Ca+2].[Ca+2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-]
InChIInChI=1S/2C35H61NO34S4.C35H61NO33S4.3Ca.15Na.3H2O/c1-10-11(2)32(65-24-14(5)25(70-74(54,55)56)35(69-29(24)36-44)66-26-17(9-60-73(51,52)53)62-31(57-6)13(4)19(26)38)63-16(8-59-72(48,49)50)23(10)64-34-22(41)21(40)27(28(68-34)30(42)43)67-33-12(3)18(37)20(39)15(61-33)7-58-71(45,46)47;1-10-11(2)32(67-26-22(41)27(70-74(54,55)56)35(69-29(26)36-44)65-24-17(9-60-73(51,52)53)62-31(57-6)13(4)19(24)38)63-16(8-59-72(48,49)50)23(10)64-34-14(5)20(39)25(28(68-34)30(42)43)66-33-12(3)18(37)21(40)15(61-33)7-58-71(45,46)47;1-10-11(2)24(17(60-15(10)6)8-58-71(48,49)50)64-35-28(69-73(54,55)56)23(41)27(30(36-44)68-35)66-32-13(4)12(3)25(18(62-32)9-59-72(51,52)53)63-34-22(40)21(39)26(29(67-34)31(42)43)65-33-14(5)19(37)20(38)16(61-33)7-57-70(45,46)47;;;;;;;;;;;;;;;;;;;;;/h2*10-29,31-35,37-41H,7-9,36H2,1-6H3,(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);10-30,32-35,37-41H,7-9,36H2,1-6H3,(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;;;;;;;;;;;;;;;;3*1H2/q;;;3*+2;15*+1;;;/p-18/t10?,11?,12?,13?,14?,15?,16?,17?,18-,19?,20-,21-,22?,23+,24+,25?,26-,27?,28?,29-,31+,32-,33-,34-,35-;10-,11?,12?,13?,14?,15?,16?,17?,18-,19?,20-,21-,22?,23+,24-,25+,26+,27?,28?,29-,31+,32-,33-,34-,35-;10?,11?,12-,13?,14?,15-,16?,17?,18?,19-,20-,21-,22?,23?,24+,25+,26+,27?,28?,29?,30-,32-,33-,34-,35-;;;;;;;;;;;;;;;;;;;;;/m111...................../s1
InChIKeySOKYWWHNHJQMFL-VSARLXRBSA-A
XLogP-73.71
TPSA1697.68 Ų
H-Bond Donors18
H-Bond Acceptors104
Rotatable Bonds65
Heavy Atoms242
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003989.33
LogP ≤ 5-73.71
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 10104

Analyze tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide with MolForge

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Launch Full Analysis

Related Compounds

[(4R,5R)-3,4-dihydroxy-6-[(2S,3S,6R)-4-hydroxy-6-[(4R,5R)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate
CID 59164960
[(4R,5S)-3,4-dihydroxy-6-[(2S,3S,6S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfonatooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl sulfate
CID 91404218
heptadecasodium;(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-6-[(2R,3R,4R,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxylato-4-hydroxy-6-[(2R,3S,4R,5R,6S)-4-hydroxy-6-methoxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-sulfonatooxyoxan-3-yl]oxy-5-(sulfonatoamino)-4-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-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-3,4-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 52918468
[(4R,5S)-3,4-dihydroxy-6-[(2S,3S)-4-hydroxy-6-[(4R,5S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfooxymethyl)oxan-3-yl]oxy-2-methyl-5-sulfooxyoxan-3-yl]oxy-5-methyloxan-2-yl]methyl hydrogen sulfate
CID 89101898
tetrasodium;(3S,4R,6R)-4-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3S,4R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 146764206
tetrasodium;(3R,4S,6R)-4-hydroxy-3-[(2S,4R,5R)-4-hydroxy-5-methoxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5-sulfonatooxy-6-[[(3R,4S)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]oxane-2-carboxylate
CID 58805973
6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 20770269
octasodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-amino-4-ethoxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R,6S)-2-carboxylato-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 71476263
disodium;(2R,3S,4S,5R,6R)-4-hydroxy-3,6-dimethoxy-5-sulfonatooxyoxane-2-carboxylate
CID 102278158
(3S,4R,6R)-4,5-dihydroxy-3-[(2R,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,4R,5S)-4-hydroxy-5-[(Z)-prop-2-ynoxyiminomethyl]-2-(sulfonatooxymethyl)oxolan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-6-[(2R,4S,5R)-5-formyl-4-hydroxy-2-(sulfonatooxymethyl)oxolan-3-yl]oxy-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-5-methoxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate;O-prop-2-ynylhydroxylamine
CID 172937677
disodium;[(2S,3R,4S,5S,6R)-5-hydroxy-4,6-dimethoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 10370866
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 139212265

Frequently Asked Questions

What is the IUPAC name of tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide?
The IUPAC name of tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide (CID 158888000) is tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide.
What is the SMILES notation for tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide?
The canonical SMILES for tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide is CC1C(C)[C@@H](C)OC(COS(=O)(=O)[O-])[C@H]1O[C@@H]1O[C@@H]([NH2+][O-])C(O[C@H]2OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]3OC(C(=O)[O-])[C@@H](O[C@H]4OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O)C4C)[C@H](O)C3O)[C@H](C)C2C)C(O)C1OS(=O)(=O)[O-].CO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H]([NH2+][O-])[C@@H](O[C@H]3OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]4OC(C(=O)[O-])C(O[C@H]5OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O)C5C)[C@H](O)C4O)C(C)C3C)C(C)C2OS(=O)(=O)[O-])C(O)C1C.CO[C@H]1OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]2O[C@@H]([NH2+][O-])[C@@H](O[C@H]3OC(COS(=O)(=O)[O-])[C@@H](O[C@@H]4OC(C(=O)[O-])[C@@H](O[C@H]5OC(COS(=O)(=O)[O-])[C@@H](O)[C@H](O)C5C)[C@H](O)C4C)[C@H](C)C3C)C(O)C2OS(=O)(=O)[O-])C(O)C1C.[Ca+2].[Ca+2].[Ca+2].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[OH-].[OH-].[OH-].
What is the InChIKey of tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide?
The InChIKey is SOKYWWHNHJQMFL-VSARLXRBSA-A. The full InChI is InChI=1S/2C35H61NO34S4.C35H61NO33S4.3Ca.15Na.3H2O/c1-10-11(2)32(65-24-14(5)25(70-74(54,55)56)35(69-29(24)36-44)66-26-17(9-60-73(51,52)53)62-31(57-6)13(4)19(26)38)63-16(8-59-72(48,49)50)23(10)64-34-22(41)21(40)27(28(68-34)30(42)43)67-33-12(3)18(37)20(39)15(61-33)7-58-71(45,46)47;1-10-11(2)32(67-26-22(41)27(70-74(54,55)56)35(69-29(26)36-44)65-24-17(9-60-73(51,52)53)62-31(57-6)13(4)19(24)38)63-16(8-59-72(48,49)50)23(10)64-34-14(5)20(39)25(28(68-34)30(42)43)66-33-12(3)18(37)21(40)15(61-33)7-58-71(45,46)47;1-10-11(2)24(17(60-15(10)6)8-58-71(48,49)50)64-35-28(69-73(54,55)56)23(41)27(30(36-44)68-35)66-32-13(4)12(3)25(18(62-32)9-59-72(51,52)53)63-34-22(40)21(39)26(29(67-34)31(42)43)65-33-14(5)19(37)20(38)16(61-33)7-57-70(45,46)47;;;;;;;;;;;;;;;;;;;;;/h2*10-29,31-35,37-41H,7-9,36H2,1-6H3,(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);10-30,32-35,37-41H,7-9,36H2,1-6H3,(H,42,43)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56);;;;;;;;;;;;;;;;;;;3*1H2/q;;;3*+2;15*+1;;;/p-18/t10?,11?,12?,13?,14?,15?,16?,17?,18-,19?,20-,21-,22?,23+,24+,25?,26-,27?,28?,29-,31+,32-,33-,34-,35-;10-,11?,12?,13?,14?,15?,16?,17?,18-,19?,20-,21-,22?,23+,24-,25+,26+,27?,28?,29-,31+,32-,33-,34-,35-;10?,11?,12-,13?,14?,15-,16?,17?,18?,19-,20-,21-,22?,23?,24+,25+,26+,27?,28?,29?,30-,32-,33-,34-,35-;;;;;;;;;;;;;;;;;;;;;/m111...................../s1.
What are the key properties of tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide?
tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide has a molecular weight of 3989.33 g/mol, XLogP of -73.71, 65 rotatable bonds, 18 hydrogen bond donors, and 104 hydrogen bond acceptors.
Where does this data come from?
All data for tricalcium;pentadecasodium;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-methyl-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-2-(oxidoazaniumyl)-5-sulfonatooxy-6-[(3S,4R,6R)-4,5,6-trimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxane-2-carboxylate;(3S,4R,6R)-3-[(2R,4R,5S)-4,5-dihydroxy-3-methyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[(3S,4R,6R)-6-[(2R,3S,6R)-4-hydroxy-6-[(3S,4R,6S)-4-hydroxy-6-methoxy-5-methyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-2-(oxidoazaniumyl)-5-sulfonatooxyoxan-3-yl]oxy-4,5-dimethyl-2-(sulfonatooxymethyl)oxan-3-yl]oxy-5-methyloxane-2-carboxylate;trihydroxide is sourced from PubChem (CID 158888000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).