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Molecule
Atorvastatin
CAS: 134523-00-5 · C33H35FN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 134523-00-5
- Molecular Formula
- C33H35FN2O5
- Molecular Mass
- 558.65 g/mol
Identifiers
CAS Registry Number
134523-00-5
SMILES
CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
InChI Key
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
Names and Synonyms
- Atorvastatin Synonym
- 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, (βR,δR)- Synonym
- 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, [R-(R*,R*)]- Synonym
- (βR,δR)-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic acid Synonym
- (βR,δR)-2-(p-Fluorophenyl)-β,δ-dihydroxy-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrole-1-heptanoic acid Synonym
- Atorvastatin Synonym
- Cardyl Synonym
- (3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid Synonym
- Atorvastatin acid Synonym
- Lipilou Synonym
- Ator Synonym
- Atorfit 20 Synonym
- Atorcor Synonym
- Atofast Synonym
- Atorin Synonym
- Alip Synonym
- Statofilm Synonym
- Lipinon Synonym
- Atorvox Synonym
- Atoris Synonym
- Atrox Synonym
- Atavastatin Synonym
- 1: PN: WO2019129231 SEQID: 2 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 558.65 g/mol | CAS Common Chemistry |
| 558.6500000000003 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(O)CC(O)CCN1C(C=2C=CC(F)=CC2)=C(C=3C=CC=CC3)C(C(=O)NC=4C=CC=CC4)=C1C(C)C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XUKUURHRXDUEBC-KAYWLYCHSA-N | CAS Common Chemistry |
| Melting Point | 159.1-190.6 °C | CAS Common Chemistry |
| Name | Atorvastatin | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 115.28000000000002 Ų | RDKit |
| 115.28 Ų | RDKit | |
| 113.36 Ų | chempirical lib | |
| LogP | 6.697600000000009 | RDKit |
| 6.6976 | RDKit | |
| Molar Refractivity | 158.11919999999975 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 558.2530004399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 558.65 g/mol. Edit any field — others recompute live.
