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

• ChemBase ID: 177958
• Molecular Formular: C12H15K7O32S7
• Molecular Mass: 1169.3714
• Monoisotopic Mass: 1167.50508708
• 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)CO)OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
• Canonical SMILES: OC[C@@H]1OC(O[C@]2(COS(=O)(=O)[O-])O[C@@H]([C@@H]([C@@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])COS(=O)(=O)[O-])[C@H]([C@H]([C@@H]1OS(=O)(=O)[O-])OS(=O)(=O)[O-])OS(=O)(=O)[O-].[K+].[K+].[K+].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C12H22O32S7.7K/c13-1-4-6(40-47(20,21)22)8(42-49(26,27)28)9(43-50(29,30)31)11(37-4)39-12(3-36-46(17,18)19)10(44-51(32,33)34)7(41-48(23,24)25)5(38-12)2-35-45(14,15)16;;;;;;;/h4-11,13H,1-3H2,(H,14,15,16)(H,17,18,19)(H,20,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31)(H,32,33,34);;;;;;;/q;7*+1/p-7/t4-,5-,6-,7-,8+,9-,10+,11?,12+;;;;;;;/m1......./s1
• InChIKey: QRADSVFOARSADG-SEKZZVSKSA-G

NAMES AND DATABASE IDS

Names

• IUPAC name: heptapotassium (2S,3S,4R,5R)-2-{[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(sulfonatooxy)oxan-2-yl]oxy}-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]oxolan-3-yl sulfate
• IUPAC Traditional name: heptapotassium (2S,3S,4R,5R)-2-{[(3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(sulfonatooxy)oxan-2-yl]oxy}-4-(sulfonatooxy)-2,5-bis[(sulfonatooxy)methyl]oxolan-3-yl sulfate
• Synonyms: 1,3,4,6-Tetra-O-sulfo-β-D-fructofuranosyl α-D-Glucopyranoside 2,3,4-Tris(hydrogen sulfate) Heptapotassium Salt; Sucrose Heptasulfate, Potassium Salt, Technical Grade

Database IDs

• CAS Number: 386229-69-2
• PubChem SID: 164233868
• PubChem CID: 71752271

CALCULATED PROPERTIES

• Acid pKa: -3.3302877
• H Acceptors: 25
• H Donor: 1
• LogD (pH = 5.5): -20.778717
• LogD (pH = 7.4): -20.778727
• Log P: -18.789639
• Molar Refractivity: 130.8648 cm^3
• Polarizability: 63.429832 Å^3
• Polar Surface Area: 512.93 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: White Solid
• Melting Point: 230-240°C dec.

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - S698250

Used as a reference standard for the drug Sucralfate.