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Atorvastatin Tert-Butyl Ester
CAS: 134395-00-9 | C37H43FN2O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
134395-00-9
Molecular Formula:
C37H43FN2O5
Molecular Mass:
614.76 g/mol
Names and Synonyms:
Atorvastatin Tert-Butyl Ester
1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, 1,1-dimethylethyl ester, (βR,δR)-
1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, 1,1-dimethylethyl ester, [R-(R*,R*)]-
(3R,5R)-7-[2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid tert-butyl ester
Atorvastatin tert-butyl ester
Identifiers:
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
InChI:
InChI=1S/C37H43FN2O5/c1-24(2)34-33(36(44)39-28-14-10-7-11-15-28)32(25-12-8-6-9-13-25)35(26-16-18-27(38)19-17-26)40(34)21-20-29(41)22-30(42)23-31(43)45-37(3,4)5/h6-19,24,29-30,41-42H,20-23H2,1-5H3,(H,39,44)/t29-,30-/m1/s1
Key Properties
Melting Point
155 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 614.76 g/mol | CAS Common Chemistry |
| 614.7580000000002 g/mol | RDKit | |
| 614.3156006959999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)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/C37H43FN2O5/c1-24(2)34-33(36(44)39-28-14-10-7-11-15-28)32(25-12-8-6-9-13-25)35(26-16-18-27(38)19-17-26)40(34)21-20-29(41)22-30(42)23-31(43)45-37(3,4)5/h6-19,24,29-30,41-42H,20-23H2,1-5H3,(H,39,44)/t29-,30-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GCPKKGVOCBYRML-LOYHVIPDSA-N | CAS Common Chemistry |
| Melting Point | 155 °C (decomp) | CAS Common Chemistry |
| Name | Atorvastatin tert-butyl ester | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 104.28000000000002 Ų | RDKit |
| LogP | 7.954700000000011 | RDKit |
| Molar Refractivity | 176.32839999999953 | RDKit |
