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)-

C66H68CaF2N4O10CAS 1105067-88-61155.36 g/mol

Open in Covalent MOL file
ONHFNOHOHO−OONHFNOHOHO−OCa2+
AlcoholAryl halideCarboxylic acid

Properties

Molecular formula
C66H68CaF2N4O10
Molar mass
1155.36 g/mol
Exact mass
1154.4529 Da
Melting point
170 °C (decomposes)
logP
6.32Crippen estimate
Polar surface area
115.3 Ų
H-bond donors / acceptors
4 / 4
Rotatable bonds
12
Stereocentres
S, S, S, Sin 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
1105067-88-6
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.[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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Work with 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)-

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 hemicalcium trihydrate344423-98-9Hydrate, enantiomer Atorvastatin134523-00-5Free acid, enantiomer Atorvastatin110862-48-1Free acid, enantiomer Atorvastatin calcium134523-03-8Enantiomer Atorvastatin sodium134523-01-6Salt, enantiomer

Similar compounds

Calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate)887196-29-486 % similar 2-Hydroxy atorvastatin calcium salt265989-46-683 % similar Atorvastatin methyl ester345891-62-576 % similar Atorvastatin tert-butyl ester134395-00-954 % similar Atorvastatin lactone125995-03-153 % 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-acetate125971-95-143 % similar Atorvastatin lactam sodium salt impurity148217-40-741 % similar Pitavastatin calcium147526-32-740 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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