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

• ChemBase ID: 131272
• Molecular Formular: C12H24CaO15
• Molecular Mass: 448.38796
• Monoisotopic Mass: 448.07411105
• 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.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.O
• InChI: InChI=1S/2C6H12O7.Ca.H2O/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;/h2*2-5,7-11H,1H2,(H,12,13);;1H2/q;;+2;/p-2/t2*2-,3-,4+,5-;;/m11../s1
• InChIKey: XLNFVCRGJZBQGX-XRDLMGPZSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate {[(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: hydrate {[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxy}calcio (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
• Synonyms: Calcium D-gluconate monohydrate; D-Gluconic acid calcium salt; Calcii gluconas; D-葡萄糖酸 钙盐; D-葡萄糖酸钙 一水合物; 葡萄糖酸钙

Database IDs

• CAS Number: 66905-23-5
• EC Number: 206-075-8
• MDL Number: MFCD00150787
• Beilstein Number: 3919646
• PubChem SID: 24852688; 24852686; 162225550; 24895178
• PubChem CID: 71308416

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±1°, c = 1.2% in H2O

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98%; 98.5-102% (KT)
• Grade: Ph Eur; purum
• Pharmacopeia: testing & handling conforms to Pharmacopeia
• Empirical Formula (Hill Notation): C12H22CaO14 · H2O

DETAILS

Sigma Aldrich - G4625

包装
1 kg in poly bottle
500 g in poly bottle