Cefacetrile
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Basic Info
| Common Name | Cefacetrile(F05757) |
| 2D Structure | |
| FRCD ID | F05757 |
| CAS Number | 10206-21-0 |
| PubChem CID | 91562 |
| Formula | C13H13N3O6S |
| IUPAC Name | (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid |
| InChI Key | RRYMAQUWDLIUPV-BXKDBHETSA-N |
| InChI | InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1 |
| Canonical SMILES | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC#N)SC1)C(=O)O |
| Isomeric SMILES | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)O |
| Synonyms |
7-Cyanacetylamino-cephalosporansaeure
Cefacetrile
Cephacetrile
Cefacetril
Celospor
Cefacetrilum
Cefacetrilo
10206-21-0
Cefacetrilum [INN-Latin]
Cefacetrilo [INN-Spanish]
|
| Classifies |
Predicted: Veterinary Drug
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Lactams |
| Subclass | Beta lactams |
| Intermediate Tree Nodes | Cephems - Cephalosporins |
| Direct Parent | Cephalosporin 3'-esters |
| Alternative Parents |
|
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Substituents | Cephalosporin 3'-ester - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Meta-thiazine - Dicarboxylic acid or derivatives - Tertiary carboxylic acid amide - Azetidine - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Dialkylthioether - Carbonitrile - Nitrile - Hemithioaminal - Thioether - Organic oxygen compound - Organopnictogen compound - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aliphatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 339.322 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Complexity | 664 |
| Monoisotopic Mass | 339.053 |
| Exact Mass | 339.053 |
| XLogP | -0.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Milk | Japan | 0.1ppm |