| CAS Number | 1146977-93-6 |
| Catalog Number | AG008X7L(AGN-PC-0WH2S3) |
| Chemical Name | Atorvastatin ethyl ester |
| IUPAC Name | ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate |
| InChI | InChI=1S/C35H39FN2O5/c1-4-43-30(41)22-29(40)21-28(39)19-20-38-33(23(2)3)32(35(42)37-27-13-9-6-10-14-27)31(24-11-7-5-8-12-24)34(38)25-15-17-26(36)18-16-25/h5-18,23,28-29,39-40H,4,19-22H2,1-3H3,(H,37,42)/t28-,29-/m1/s1 |
| InChI Key | CXXBPVDOSCOVJU-FQLXRVMXSA-N |
| MDL Number | MFCD28143549 |
| Molecular Formula | C35H39FN2O5 |
| Molecular Weight | 586.6930 |
| SMILES | C(NC1=CC=CC=C1)(=O)C=2C(=C(N(CC[C@H](C[C@H](CC(OCC)=O)O)O)C2C(C)C)C3=CC=C(F)C=C3)C4=CC=CC=C4 |
| Synonyms | Atorvastatin Ethyl Ester,
1146977-93-6,
SCHEMBL2684223,
CHEMBL3753864,
ZINC67664914,
(|AR,|AR)-2-(4-Fluorophenyl)-|A,|A-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Ethyl Ester,
(3R,5R)-3,5-Dihydroxy-7-[2-isopropyl-3-(phenylcarbamoyl)-4-phenyl-5-(4-fluorophenyl)-1-pyrrolyl]heptanoic acid ethyl ester,
ethyl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate,
CS-O-07278,
|
| Complexity | 853 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 586.284g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 586.704g/mol |
| Monoisotopic Mass | 586.284g/mol |
| Rotatable Bond Count | 14 |
| Topological Polar Surface Area | 101A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number