| CAS Number | 433289-83-9 |
| Catalog Number | AG00DFEN(AGN-PC-0WA23P) |
| Chemical Name | Calcium (3R,5R)-3,5-dihydroxy-7-(2-isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)-1H-pyrrol-1-yl)heptanoate |
| IUPAC Name | calcium;(3R,5R)-7-[2,3-diphenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate |
| InChI | InChI=1S/2C33H36N2O5.Ca/c2*1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39;/h2*3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39);/q;;+2/p-2/t2*26-,27-;/m11./s1 |
| InChI Key | ILJBDHBNPXANQZ-MNSAWQCASA-L |
| MDL Number | MFCD11977955 |
| Molecular Formula | C66H70CaN4O10 |
| Molecular Weight | 1119.3608 |
| SMILES | [Ca+2].CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccccc4)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c5c(C(=O)Nc6ccccc6)c(c7ccccc7)c(c8ccccc8)n5CC[C@@H](O)C[C@@H](O)CC(=O)[O-] |
| Synonyms | Calcium (3R,5R)-3,5-dihydroxy-7-(2-isopropyl-4,5-diphenyl-3-(phenylcarbamoyl)-1H-pyrrol-1-yl)heptanoate,
433289-83-9,
ACN-048508,
Defluoro Atorvastatin Calcium Salt,
|
| Complexity | 782 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 4 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1118.472g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 81 |
| Hydrogen Bond Acceptor Count | 10 |
| Hydrogen Bond Donor Count | 6 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1119.382g/mol |
| Monoisotopic Mass | 1118.472g/mol |
| Rotatable Bond Count | 22 |
| Topological Polar Surface Area | 229A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
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Certificate of Analysis
Lot Number