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

• ChemBase ID: 112269
• Molecular Formular: C14H26O16Zn
• Molecular Mass: 515.72664
• Monoisotopic Mass: 514.05122675
• SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)O[Zn]OC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O[Zn]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.Zn/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: OSNZINYBJQTKQS-XBQZYUPDSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxy}zincio (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}zincio (2R,3R,4S,5R,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
• Synonyms: ZINC α-GLUCO HEPTONATE

Database IDs

• PubChem SID: 162106649
• PubChem CID: 25113603

CALCULATED PROPERTIES

• Acid pKa: 11.349359
• H Acceptors: 14
• H Donor: 12
• LogD (pH = 5.5): -9.0508
• LogD (pH = 7.4): -9.050849
• Log P: -9.0508
• Molar Refractivity: 86.6118 cm^3
• Polarizability: 39.97417 Å^3
• Polar Surface Area: 295.36 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223231

MP Biomedicals Rare Chemical collection