| CAS Number | 1391052-82-6 |
| Catalog Number | AG009EH2(AGN-PC-0WH26F) |
| Chemical Name | 5-oxo Atorvastatin |
| IUPAC Name | (3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid |
| InChI | InChI=1S/C33H33FN2O5/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/h3-16,21,27,38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t27-/m1/s1 |
| InChI Key | HIWOZSQQGYAAGY-HHHXNRCGSA-N |
| MDL Number | MFCD29045121 |
| Molecular Formula | C33H33FN2O5 |
| Molecular Weight | 556.6239 |
| SMILES | CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CCC(=O)C[C@@H](O)CC(=O)O |
| Synonyms | 5-Oxo Atorvastatin,
1391052-82-6,
ZINC67664895,
(|AR)-2-(4-Fluorophenyl)-|A-hydroxy-5-(1-methylethyl)-|A-oxo-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid,
|
| Complexity | 864 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 556.237g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 41 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 556.634g/mol |
| Monoisotopic Mass | 556.237g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 109A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number