calcium bis(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate)

• ChemBase ID: 108255
• Molecular Formular: C24H42CaO24
• Molecular Mass: 754.65388
• Monoisotopic Mass: 754.1691932
• SMILES: [Ca+2].OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(=O)[O-].OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(=O)[O-]
• Canonical SMILES: OCC(C(C(C(C(=O)[O-])O)O)OC1OC(CO)C(C(C1O)O)O)O.OCC(C(C(C(C(=O)[O-])O)O)OC1OC(CO)C(C(C1O)O)O)O.[Ca+2]
• InChI: InChI=1S/2C12H22O12.Ca/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;/h2*3-10,12-20H,1-2H2,(H,21,22);/q;;+2/p-2
• InChIKey: RHEMCSSAABKPLI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate)
• IUPAC Traditional name: calcium(2+) bis(2,3,5,6-tetrahydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate)
• Synonyms: Calcium Lactobionate; LACTOBIONIC ACID CALCIUM SALT

Database IDs

• CAS Number: 5001-51-4
• EC Number: 225-668-2
• PubChem SID: 162094131
• PubChem CID: 14101797

CALCULATED PROPERTIES

• Acid pKa: 3.2613704
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -7.400029
• LogD (pH = 7.4): -8.614589
• Log P: -5.18058
• Molar Refractivity: 81.5214 cm^3
• Polarizability: 29.511639 Å^3
• Polar Surface Area: 220.43 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false