| CAS Number | 873950-19-7 |
| Catalog Number | AG00GWEE(AGN-PC-0VD7Z9) |
| Chemical Name | Atorvastatin Epoxy Tetrahydrofuran Impurity |
| IUPAC Name | 4-(4-fluorophenyl)-2,4-dihydroxy-N,5-diphenyl-2-propan-2-yl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide |
| InChI | InChI=1S/C26H24FNO5/c1-17(2)25(30)24(22(29)28-21-11-7-4-8-12-21)23(32-24,18-9-5-3-6-10-18)26(31,33-25)19-13-15-20(27)16-14-19/h3-17,30-31H,1-2H3,(H,28,29) |
| InChI Key | NNEBPPHOMFPLDK-UHFFFAOYSA-N |
| MDL Number | MFCD31700699 |
| Molecular Formula | C26H24FNO5 |
| Molecular Weight | 449.4709 |
| SMILES | C12(C(NC3=CC=CC=C3)=O)C(C3=CC=CC=C3)(O1)C(C1=CC=C(F)C=C1)(O)OC2(O)C(C)C |
| Synonyms | 873950-19-7,
Atorvastatin Epoxy Tetrahydrofuran Impurity,
AGN-PC-00BH1B,
SCHEMBL2541055,
DTXSID90468493,
FT-0662332,
2-Isopropyl-2,5-dihydroxy-3-(phenylcarbamoyl)-4-phenyl-5-(4-fluorophenyl)-3,4-epoxytetrahydrofuran,
4-(4-Fluorophenyl)-2,4-dihydroxy-2-(1-methylethyl)-N,5-diphenyl-3,6-dioxabicyclo[3.1.0]hexane-1-carboxamide,
NNEBPPHOMFPLDK-UHFFFAOYSA-N,
CID11554184,
Atorvastatin Epoxy Tetrahydrofuran Analog,
CID 11554184,
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| Complexity | 745 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 449.164g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 449.478g/mol |
| Monoisotopic Mass | 449.164g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 91.3A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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