octakis(alumanetriol) octakis(dihydroxyalumanylium) (2R,3S,4S,5R)-4,5-bis(sulfonatooxy)-2-[(sulfonatooxy)methyl]-2-{[(2S,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate

• ChemBase ID: 134336
• Molecular Formular: C11H60Al16O75S8
• Molecular Mass: 2080.773708
• Monoisotopic Mass: 2079.5692845
• SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]1([C@H]([C@@H]([C@H](O1)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O
• Canonical SMILES: [O-]S(=O)(=O)O[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])O[C@]1(COS(=O)(=O)[O-])O[C@@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[Al](O)O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O.O[AlH+]O
• InChI: InChI=1S/C11H20O35S8.16Al.40H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;;;;;;;;;40*1H2/q;16*+3;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/p-48/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1......................................................../s1
• InChIKey: JTZPPHUZZDKEOC-RBQAPOGLSA-A

NAMES AND DATABASE IDS

Names

• IUPAC name: octakis(alumanetriol) octakis(dihydroxyalumanylium) (2R,3S,4S,5R)-4,5-bis(sulfonatooxy)-2-[(sulfonatooxy)methyl]-2-{[(2S,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate
• IUPAC Traditional name: octakis(aluminium hydroxide) octakis(dihydroxyalumanylium) (2R,3S,4S,5R)-4,5-bis(sulfonatooxy)-2-[(sulfonatooxy)methyl]-2-{[(2S,3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate
• Synonyms: Sucralfate; Sucrose octasulfate–aluminum complex

Database IDs

• CAS Number: 54182-58-0
• EC Number: 259-018-4

CALCULATED PROPERTIES

• Acid pKa: -3.4521446
• H Acceptors: 27
• H Donor: 0
• LogD (pH = 5.5): -22.834019
• LogD (pH = 7.4): -22.834028
• Log P: -3.8228378
• Molar Refractivity: 134.8023 cm^3
• Polarizability: 66.61927 Å^3
• Polar Surface Area: 559.13 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: BD0900000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - S0652

Biochem/physiol Actions
An alkaline aluminum-sucrose complex which inhibits peptic hydrolysis and raises gastric pH.
Quality
Minimum 30% sucrose octasulfate (HPLC)