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

• ChemBase ID: 177961
• Molecular Formular: C12H46N8O35S8
• Molecular Mass: 1119.04624
• Monoisotopic Mass: 1117.98312321
• SMILES: [C@@H]1([C@@H]([C@](O[C@@H]1COS(=O)(=O)[O-])(COS(=O)(=O)[O-])OC1[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-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
• Canonical SMILES: [O-]S(=O)(=O)OC[C@@]1(OC2O[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-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C12H22O35S8.8H3N/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;;;;;;;;/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*1H3/t4-,5-,6-,7-,8+,9-,10+,11?,12+;;;;;;;;/m1......../s1
• InChIKey: LQOAWDYRUPQHRM-OJLTVDSHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octaammonium (2S,3S,4R,5R)-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]-2-{[(3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate
• IUPAC Traditional name: octaammonium (2S,3S,4R,5R)-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]-2-{[(3R,4S,5R,6R)-3,4,5-tris(sulfonatooxy)-6-[(sulfonatooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl sulfate
• Synonyms: 1,3,4,6-Tetra-O-sulfo-β-D-fructofuranosyl α-D-Glucopyranoside Tetrakis(hydrogen sulfate) Octaammonium salt; Sucrose Octasulfate, Ammonium Salt

Database IDs

• CAS Number: 74135-13-0
• PubChem SID: 164233871
• PubChem CID: 71752276

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

• Solubility: Water
• Apperance: White Solid
• Melting Point: >150°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S698990

Used as a reference standard for the drug Sucralfate.