chempirical

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

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]
InChIKey
IHXNSKSKVAAEPI-AJUXDCMMSA-N
InChI
InChI=1S/C33H35FN2O5.Ca.H2O/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;1H2/t26-,27-;;/m1../s1

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

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

Similar compounds

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)-1105067-88-696 % similar Atorvastatin calcium134523-03-896 % similar Atorvastatin sodium134523-01-688 % similar Atorvastatin110862-48-176 % similar Atorvastatin134523-00-556 % 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

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

Elsewhere

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