Atorvastatin methyl ester

C34H37FN2O5CAS 345891-62-5572.68 g/mol

Open in Covalent MOL file
NOOOHOHFONH
AlcoholAmideAryl halideEster

Properties

Molecular formula
C34H37FN2O5
Molar mass
572.68 g/mol
Exact mass
572.2687 Da
logP
6.40Crippen estimate
Polar surface area
100.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
12
Stereocentres
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
345891-62-5
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)OC)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChIKey
IRKGCTGBOBRSMG-VSGBNLITSA-N
InChI
InChI=1S/C34H37FN2O5/c1-22(2)32-31(34(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27(38)20-28(39)21-29(40)42-3/h4-17,22,27-28,38-39H,18-21H2,1-3H3,(H,36,41)/t27-,28-/m1/s1

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Work with Atorvastatin methyl 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

Atorvastatin110862-48-180 % 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)-1105067-88-676 % similar Atorvastatin sodium134523-01-676 % similar Atorvastatin calcium134523-03-876 % similar Calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate)887196-29-473 % similar Atorvastatin hemicalcium trihydrate344423-98-973 % similar 2-Hydroxy atorvastatin calcium salt265989-46-663 % similar Atorvastatin tert-butyl ester134395-00-962 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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