Atorvastatin
Atorvastatin Structure
Systematic / IUPAC Name: (3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
ID: Reference994
Other Names:
(R-(R*,R*))-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid;
1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R-(R*,R*))-;
(3R,5R)-7-[3-(Anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;
(3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid;
Cardyl
; more
Formula: C33H35FN2O5
Class: Therapeutics/Prescription Drugs
Spectral Data
Atorvastatin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.
Available MS Data
| Used Instruments | LTQ Orbitrap XL; Orbitrap Fusion Lumos; Q Exactive Plus Orbitrap |
| No. of Spectral Trees | 4 |
| No. of Spectra | 612 |
| Tandem Spectra | MS1, MS2, MS3 |
| Ionization Methods | ESI |
| Analyzers | FT |
| Last Modification | 12/2/2014 9:44:56 AM |
Identificators
| 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 |
| InChI Key | XUKUURHRXDUEBC-KAYWLYCHSA-N |
| Canonical SMILES | O=C(O)CC(O)CC(O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C |
| CAS | 134523005 |
| Splash | |
| Other Names |
(R-(R*,R*))-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid; 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R-(R*,R*))-; (3R,5R)-7-[3-(Anilinocarbonyl)-5-(4-fluorophenyl)-2-isopropyl-4-phenyl-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid; (3R,5R)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid; Cardyl; Sotis; Tozalip; Xavator; Atorlip; Atorvastatin acid |
In Other Databases
| ChEBI | CHEBI:39548 |
| KEGG | C06834; D00887; D07474 |
| HMDb | HMDB05006 |
| ChEMBL | CHEMBL1487 |
| ChemIDPlus | 134523038; 134523005 |
| PubChem | 60823 |
| Wikipedia | Atorvastatin |
| ChemSpider | 54810 |
| DrugBank | APRD00055 |