Calcium gluconate monohydrate

C₁₂H₂₄CaO₁₅CAS 66905-23-5448.39 g/mol

Open in Covalent MOL file

Alcohol Carboxylic acid

Properties

Molecular formula: C₁₂H₂₄CaO₁₅
Molar mass: 448.39 g/mol
Exact mass: 448.0741 Da
logP: -10.86Crippen estimate
Polar surface area: 314.1 Å²
H-bond donors / acceptors: 10 / 14
Rotatable bonds: 10
Stereocentres: R, R, S, R, R, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

66905-23-5

SMILES

C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.O.[Ca+2]

InChIKey

XLNFVCRGJZBQGX-XRDLMGPZSA-L

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Calcium gluconate monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Calcium gluconate18016-24-5Anhydrous Calcium gluconate299-28-5Anhydrous Gluconic acid526-95-4Free acid Iron(II) gluconate299-29-6Salt, stereo not defined Chlorhexidine gluconate18472-51-0Salt Sodium gluconate527-07-1Salt Zinc gluconate4468-02-4Salt, stereo not defined Magnesium gluconate3632-91-5Salt Potassium gluconate299-27-4Salt Bis(D-gluconato-kappaO1,kappaO2)copper527-09-3Salt Ferrous gluconate dihydrate12389-15-0Salt, stereo not defined Manganese gluconate6485-39-8Salt, stereo not defined

Similar compounds

D-Arabinonic acid, calcium salt (2:1)22373-09-785 % similar Sodium α-glucoheptonate13007-85-772 % similar Sodium glucoheptonate31138-65-572 % similar Calcium D-saccharate tetrahydrate5793-89-572 % similar Calcium L-threonate70753-61-671 % similar Calcium saccharate5793-88-463 % similar L-Threonic acid magnesium salt778571-57-661 % similar Potassium (2R,3R)-2,3,4-trihydroxybutanoate88759-55-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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