octakis(dialumane-1,1,2,2-tetrakis(ylium)) octakis(peroxol) (2S,3S,4R,5R)-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate tetracosaoxidanide

• ChemBase ID: 177952
• Molecular Formular: C12H86Al16O75S8
• Molecular Mass: 2118.990848
• Monoisotopic Mass: 2117.77273533
• SMILES: [C@H]1([C@@H]([C@](O[C@@H]1COS(=O)(=O)[O-])(COS(=O)(=O)[O-])O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO.[AlH2+2][AlH2+2].[OH-].[OH-].[OH-].OO
• Canonical SMILES: [O-]S(=O)(=O)OC[C@@]1(O[C@H]2O[C@@H](COS(=O)(=O)[O-])[C@H]([C@@H]([C@@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])O[C@@H]([C@@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-].OO.OO.OO.OO.OO.OO.OO.OO.[AlH2+2][AlH2+2].[AlH2+2][AlH2+2].[AlH2+2][AlH2+2].[AlH2+2][AlH2+2].[AlH2+2][AlH2+2].[AlH2+2][AlH2+2].[AlH2+2][AlH2+2]
• InChI: InChI=1S/C12H22O35S8.16Al.8H2O2.24H2O/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18;;;;;;;;;;;;;;;;;8*1-2;;;;;;;;;;;;;;;;;;;;;;;;/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36);;;;;;;;;;;;;;;;;8*1-2H;24*1H2/q;16*+2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-32/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1................................................/s1
• InChIKey: HGHJCSRBYSDFRU-PIPKHVHYSA-A

NAMES AND DATABASE IDS

Names

• IUPAC name: octakis(dialumane-1,1,2,2-tetrakis(ylium)) octakis(peroxol) (2S,3S,4R,5R)-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate tetracosaoxidanide
• IUPAC Traditional name: octakis(dialumane-1,1,2,2-tetrakis(ylium)) octakis(hydrogen peroxide) (2S,3S,4R,5R)-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]-2-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate tetracosaoxidanide
• Synonyms: Sucrose Octasulfate Aluminium Salt; Antepsin; Carafate; Citogel; Hexagastron; Keal; Succosa; Sucralfin; Sucrate; Sugast; Sulcrate; Ulcar; Ulcerlmin; Ulcermin; Ulcogant; Urbal; Venter; Sucralfate

Database IDs

• CAS Number: 54182-58-0
• PubChem SID: 164233862
• PubChem CID: 0

CALCULATED PROPERTIES

• Acid pKa: -3.4187863
• H Acceptors: 27
• H Donor: 0
• LogD (pH = 5.5): -23.100128
• LogD (pH = 7.4): -23.10014
• Log P: -4.0889487
• Molar Refractivity: 139.7349 cm^3
• Polarizability: 68.37062 Å^3
• Polar Surface Area: 559.13 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Powder

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S692350

An inhibitor of peptic hydrolysis and stomach acidity. Used as an antiulcerative.

REFERENCES

• Mayberr, J.F., et al.: Brit. J. Clin. Pract., 32, 291 (1978)
• Brogden, R.N., et al.: Drugs, 27, 194 (1978)