{[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}calcio (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate

• ChemBase ID: 313089
• Molecular Formular: C14H26CaO16
• Molecular Mass: 490.42464
• Monoisotopic Mass: 490.08467573
• SMILES: [C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6-;/m11./s1
• InChIKey: FATUQANACHZLRT-XBQZYUPDSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}calcio (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• IUPAC Traditional name: {[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}calcio (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• Synonyms: Calcium Gluceptate

Database IDs

• CAS Number: 17140-60-2

CALCULATED PROPERTIES

• Acid pKa: 11.349359
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -8.8008
• LogD (pH = 7.4): -8.800849
• Log P: -8.8008
• Molar Refractivity: 86.6118 cm^3
• Polarizability: 39.16228 Å^3
• Polar Surface Area: 295.36 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Gluceptate