| CAS Number | 148217-40-7 |
| Catalog Number | AG00ADHJ(AGN-PC-0Q1I3S) |
| Chemical Name | 1H-Pyrrole-1-heptanoic acid, 5-(4-fluorophenyl)-2,3-dihydro-β,δ-dihydroxy-3-(1-methylethyl)-2-oxo-4-phenyl-3-[(phenylamino)carbonyl]-, sodium salt (1:1) |
| IUPAC Name | sodium;(3R,5R)-7-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate |
| InChI | InChI=1S/C33H35FN2O6.Na/c1-21(2)33(31(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)30(23-13-15-24(34)16-14-23)36(32(33)42)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);/q;+1/p-1/t26-,27-,33?;/m1./s1 |
| InChI Key | AWDUSRYVYMXRPW-LGZZEMPASA-M |
| MDL Number | MFCD28143545 |
| Molecular Formula | C33H35FN2NaO6 |
| Molecular Weight | 597.6290 |
| SMILES | O=C([C@]1(C(C2=CC=CC=C2)=C(C3=CC=C(C=C3)F)N(C1=O)CC[C@@H](O)C[C@@H](O)CC(O)=O)C(C)C)NC4=CC=CC=C4.[Na] |
| Synonyms | Atorvastatin Lactam Sodium Salt Impurity,
148217-40-7,
DTXSID40747048,
FT-0662326,
J-008452,
(|AR,|AR)-5-(4-Fluorophenyl)-2,3-dihydro-|A,|A-dihydroxy-3-(1-methylethyl)-2-oxo-4-phenyl-3-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Sodium Salt,
Sodium (3R,5R)-7-[5-(4-fluorophenyl)-2-oxo-4-phenyl-3-(phenylcarbamoyl)-3-(propan-2-yl)-2,3-dihydro-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate,
AWDUSRYVYMXRPW-LGZZEMPASA-M,
|
| Complexity | 988 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 596.23g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 43 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 596.631g/mol |
| Monoisotopic Mass | 596.23g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 130A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number