{[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}calcio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

• ChemBase ID: 130827
• Molecular Formular: C12H22CaO14
• Molecular Mass: 430.37268
• Monoisotopic Mass: 430.06354636
• SMILES: C([C@H]([C@H]([C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O)O
• Canonical SMILES: OC[C@H]([C@H]([C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/2C6H12O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
• InChIKey: NEEHYRZPVYRGPP-IYEMJOQQSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}calcio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• IUPAC Traditional name: {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}calcio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• Synonyms: D-Gluconic acid calcium salt; Calcium D-gluconate; D-葡萄糖酸 钙盐; 2,3,4,5,6-五羟基己酸 半钙盐; 葡萄糖酸 半钙盐; D-葡萄糖酸钙

Database IDs

• CAS Number: 299-28-5
• EC Number: 206-075-8
• MDL Number: MFCD00064209
• PubChem SID: 162225105; 24893034
• PubChem CID: 10982878

CALCULATED PROPERTIES

• Acid pKa: 11.357732
• H Acceptors: 12
• H Donor: 10
• LogD (pH = 5.5): -7.4558005
• LogD (pH = 7.4): -7.4558477
• Log P: -7.4558
• Molar Refractivity: 74.6868 cm^3
• Polarizability: 34.133224 Å^3
• Polar Surface Area: 254.9 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D +9.5°, c = 1 in H2O

Safety Information

• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Grade: anhydrous
• Suitability: meets USP testing specifications (Not intended for use in preparing injectable dosage forms.)
• Linear Formula: [HOCH2[CH(OH)]4CO2]2Ca