chempirical

Atorvastatin

C33H35FN2O5CAS 110862-48-1558.65 g/mol

Open in Covalent MOL file
NOOHOHOHFONH
AlcoholAmideAryl halideCarboxylic acid

Properties

Molecular formula
C33H35FN2O5
Molar mass
558.65 g/mol
Exact mass
558.2530 Da
logP
6.31Crippen estimate
Polar surface area
111.8 Ų
H-bond donors / acceptors
4 / 4
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. Search the SDS library

Identifiers

CAS number
110862-48-1
SMILES
CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4
InChIKey
XUKUURHRXDUEBC-KAYWLYCHSA-N
InChI
InChI=1S/C33H35FN2O5/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)/t26-,27-/m1/s1

Weigh it out

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

Work with Atorvastatin

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 calcium134523-03-8Salt Atorvastatin hemicalcium trihydrate344423-98-9Salt 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)-1105067-88-6Salt, enantiomer Atorvastatin sodium134523-01-6Salt Atorvastatin134523-00-5

Similar compounds

Atorvastatin methyl ester345891-62-580 % similar Calcium bis((3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate)887196-29-470 % similar 2-Hydroxy atorvastatin calcium salt265989-46-665 % similar Atorvastatin tert-butyl ester134395-00-958 % similar Atorvastatin lactone125995-03-157 % 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-acetate125971-95-146 % similar Fluvastatin93957-54-141 % similar Cerivastatin145599-86-638 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook