(3S,5S)-tert-Butyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
Basic information
- CAS
1428118-12-0- Standard 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-KYJUHHDHSA-N- Molecular formula
- C37H43FN2O5
- Average molar mass
- 614.7 g/mol
Names & identifiers
- Preferred name
- (3S,5S)-tert-Butyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
- IUPAC
- tert-butyl (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate
- English name
- (3S,5S)-tert-butyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
- Molecular formula
- C37H43FN2O5
- Molecular weight
- 614.75
Names & synonyms
1428118-12-0(3S,5S)-tert-Butyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate(?S,?S)-Atorvastatin tert-Butyl EsterAtorvastatin Impurity 71(betaS,deltaS)-Atorvastatin tert-Butyl EsterAtorvastatin Impurity 114tert-butyl (3S,5S)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoateAtorvastatin calcium-25Atorvastatin calcium impurity 34(βS,δS)-Atorvastatin tert-Butyl EsterAtorvastatin Calcium Hydrate impurity 341H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, 1,1-dimethylethyl ester, (βS,δS)-
Show more names
1H-?Pyrrole-?1-?heptanoic acid, 2-?(4-?fluorophenyl)?-?β,?δ-?dihydroxy-?5-?(1-?methylethyl)?-?3-?phenyl-?4-?[(phenylamino)?carbonyl]?-?, 1,?1-?dimethylethyl ester, (βS,?δS)?-Atorvastatin impurity 24/(3S,5S)-Atorvastatin tert-Butyl Ester/(3S,5S)-tert-butyl 7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoate
Properties
Computed structural properties
- XLogP
- 6.3
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 14
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 920
Chemistry & industry
Applications
Uses(βS,δS)-Atorvastatin tert-Butyl Ester is an intermediate used in the synthesis of (3S,5S)-Atorvastatin Sodium Salt (A791735), which is a selective, competitive HMG-CoA reductase inhibitor. The only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholesterolemia.
Related reactions
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Compound notes
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