Atorvastatin hemicalcium trihydrate

C66H74CaF2N4O13CAS 344423-98-91209.41 g/mol

Open in Covalent MOL file
ONHFNOHOHO−OONHFNOHOHO−OH2OH2OH2OCa2+
AlcoholAryl halideCarboxylic acid

Properties

Molecular formula
C66H74CaF2N4O13
Molar mass
1209.41 g/mol
Exact mass
1208.4846 Da
logP
5.49Crippen estimate
Polar surface area
146.8 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
12
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

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

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Identifiers

CAS number
344423-98-9
SMILES
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC([O-])=O.O.O.O.[Ca+2]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

4 names
  • 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt, hydrate (2:1:3), (βR,δR)-
  • 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), trihydrate, (βR,δR)-
  • Atorvastatin hemicalcium sesquihydrate
  • Atorvastatin calcium sesquihydrate

Work with Atorvastatin hemicalcium trihydrate

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.

Atorvastatin calcium134523-03-8Anhydrous 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), (βS,δS)-1105067-88-6Anhydrous, enantiomer Atorvastatin134523-00-5Free acid Atorvastatin110862-48-1Free acid Atorvastatin sodium134523-01-6Salt

Similar compounds

Calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate)887196-29-483 % similar 2-Hydroxy atorvastatin calcium salt265989-46-680 % similar Atorvastatin methyl ester345891-62-573 % similar Atorvastatin tert-butyl ester134395-00-952 % similar Atorvastatin lactone125995-03-151 % similar 1,1-Dimethylethyl (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate125971-95-142 % similar Atorvastatin lactam sodium salt impurity148217-40-740 % similar Pitavastatin calcium147526-32-739 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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