hydrate {[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl]oxy}calcio (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate

• ChemBase ID: 132651
• Molecular Formular: C24H44CaO25
• Molecular Mass: 772.66916
• Monoisotopic Mass: 772.17975789
• SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O[Ca]OC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)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[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O)O)O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O.O
• InChI: InChI=1S/2C12H22O12.Ca.H2O/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);;1H2/q;;+2;/p-2/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;;/m11../s1
• InChIKey: LIUNXXYNUIALAY-BSLBODANSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrate {[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl]oxy}calcio (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate
• IUPAC Traditional name: hydrate {[(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoyl]oxy}calcio (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate
• Synonyms: Calcium lactobionate monohydrate; 4-O-β-D-吡喃半乳糖基-D-葡萄糖酸 半钙盐 一水合物; 乳糖醛酸钙 一水合物

Database IDs

• CAS Number: 110638-68-1
• EC Number: 225-668-2
• MDL Number: MFCD10567434
• PubChem SID: 162226928; 24896338
• PubChem CID: 16219564

CALCULATED PROPERTIES

• Acid pKa: 11.284549
• H Acceptors: 22
• H Donor: 16
• LogD (pH = 5.5): -11.6892
• LogD (pH = 7.4): -11.689257
• Log P: -11.6892
• Molar Refractivity: 139.5134 cm^3
• Polarizability: 61.747684 Å^3
• Polar Surface Area: 413.2 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 98.0-102.0% (EDTA titration)
• Quality Level: PREMIUM