| CAS Number | 265989-44-4 |
| Catalog Number | AG00C39I |
| Chemical Name | 4-hydroxy Atorvastatin (calcium salt) |
| IUPAC Name | calcium;(3R,5R)-7-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate |
| InChI | InChI=1S/2C33H35FN2O6.Ca/c2*1-20(2)31-30(33(42)35-24-12-14-25(37)15-13-24)29(21-6-4-3-5-7-21)32(22-8-10-23(34)11-9-22)36(31)17-16-26(38)18-27(39)19-28(40)41;/h2*3-15,20,26-27,37-39H,16-19H2,1-2H3,(H,35,42)(H,40,41);/q;;+2/p-2/t2*26-,27-;/m11./s1 |
| InChI Key | PYIWEMFVBXVPDU-MNSAWQCASA-L |
| MDL Number | MFCD09056782 |
| Molecular Formula | C66H68CaF2N4O12 |
| Molecular Weight | 1187.3405 |
| SMILES | O=C(C1=C(C(C)C)N(CC[C@@H](O)C[C@@H](O)CC([O-])=O)C(C2=CC=C(F)C=C2)=C1C3=CC=CC=C3)NC4=CC=C(O)C=C4.O=C(C5=C(C(C)C)N(CC[C@@H](O)C[C@@H](O)CC([O-])=O)C(C6=CC=C(F)C=C6)=C5C7=CC=CC=C7)NC8=CC=C(O)C=C8.[Ca+2] |
| Synonyms | para-Hydroxy Atorvastatin CalciuM Salt,
4-Hydroxy atorvastatin hemicalcium salt,
J-014048,
265989-44-4,
|
| Complexity | 848 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1186.443g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 85 |
| Hydrogen Bond Acceptor Count | 14 |
| Hydrogen Bond Donor Count | 8 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1187.361g/mol |
| Monoisotopic Mass | 1186.443g/mol |
| Rotatable Bond Count | 22 |
| Topological Polar Surface Area | 270A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number