chempirical

Atorvastatin tert-butyl ester

C37H43FN2O5CAS 134395-00-9614.76 g/mol

Open in Covalent MOL file
ONHFNOHOHOO
AlcoholAryl halideEster

Properties

Molecular formula
C37H43FN2O5
Molar mass
614.76 g/mol
Exact mass
614.3156 Da
Melting point
155 °C (decomposes)
logP
7.95Crippen estimate
Polar surface area
104.3 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
12
Stereocentres
R, Rin SMILES atom order

Identifiers

CAS number
134395-00-9
SMILES
CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)OC(C)(C)C
InChIKey
GCPKKGVOCBYRML-LOYHVIPDSA-N
InChI
InChI=1S/C37H43FN2O5/c1-24(2)34-33(36(44)39-28-14-10-7-11-15-28)32(25-12-8-6-9-13-25)35(26-16-18-27(38)19-17-26)40(34)21-20-29(41)22-30(42)23-31(43)45-37(3,4)5/h6-19,24,29-30,41-42H,20-23H2,1-5H3,(H,39,44)/t29-,30-/m1/s1

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Names and synonyms

3 names
  • 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, 1,1-dimethylethyl ester, (βR,δR)-
  • 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, 1,1-dimethylethyl ester, [R-(R*,R*)]-
  • (3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid tert-butyl ester

Work with Atorvastatin tert-butyl ester

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

Atorvastatin lactone125995-03-179 % 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-acetate125971-95-179 % similar Atorvastatin134523-00-578 % similar Atorvastatin110862-48-158 % similar Atorvastatin sodium134523-01-656 % similar 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)-1105067-88-654 % similar Atorvastatin calcium134523-03-854 % similar Atorvastatin hemicalcium trihydrate344423-98-952 % similar

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

Elsewhere

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