Cefalonium Impurity A (Cefalotin)

Chemical Information
Cefalotin is a semisynthetic, first-generation cephalosporin antibiotic with acetoxymethyl and (2-thienylacetyl)nitrilo moieties at positions 3 and 7, respectively, of the core structure. Administered parenterally during surgery and to treat a wide spectrum of blood infections. It has a role as an antimicrobial agent and an antibacterial drug. It is a cephalosporin, a member of thiophenes, a carboxylic acid, an azabicycloalkene, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cefalotin(1-).
| CAS Number | 153-61-7 |
| PubChem CID | 6024 |
| IUPAC Name | (6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| Molecular Formula | C16H16N2O6S2 |
| Molecular Weight | 396.4 |
| XLogP | -0.4 |
| Topological Polar Surface Area | 167 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 680 |
| Property | Value |
|---|---|
| Molecular Weight | 396.4 |
| XLogP3 | -0.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 7 |
| Exact Mass | 396.04497858 |
| Monoisotopic Mass | 396.04497858 |
| Topological Polar Surface Area | 167 Ų |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Complexity | 680 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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