Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-22 06:33:28 UTC |
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Update Date | 2016-11-09 01:16:04 UTC |
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Accession Number | CHEM019832 |
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Identification |
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Common Name | Cefetamet pivoxil HCl |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | - ToxCast & Tox21 Chemicals
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(2E)-N-[(6R,7R)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}carbonyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethanimidate hydrochloride | Generator | Cefetamet pivaloyloxymethyl ester | MeSH | Cefetamet pivoxyl | MeSH | Cefetamet pivoxil | MeSH | 7-(2 (2-Aminothiazol-4-yl)-2-(methoxyimino)acetamido)-3-desacetoxyceph-3-em-4-carboxylic acid pivaloyloxymethyl ester | MeSH |
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Chemical Formula | C20H26ClN5O7S2 |
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Average Molecular Mass | 548.030 g/mol |
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Monoisotopic Mass | 547.096 g/mol |
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CAS Registry Number | 111696-23-2 |
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IUPAC Name | (2E)-N-[(6R,7R)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}carbonyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethanimidic acid hydrochloride |
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Traditional Name | (2E)-N-[(6R,7R)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}carbonyl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-3H-1,3-thiazol-4-yl)-2-(methoxyimino)ethanimidic acid hydrochloride |
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SMILES | Cl.[H][C@]12SCC(C)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N\OC)\C1=CSC(=N)N1)C(=O)OCOC(=O)C(C)(C)C |
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InChI Identifier | InChI=1S/C20H25N5O7S2.ClH/c1-9-6-33-16-12(23-14(26)11(24-30-5)10-7-34-19(21)22-10)15(27)25(16)13(9)17(28)31-8-32-18(29)20(2,3)4;/h7,12,16H,6,8H2,1-5H3,(H2,21,22)(H,23,26);1H/b24-11+;/t12-,16-;/m1./s1 |
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InChI Key | XAAOHMIKXULDKJ-LZRHLYMTSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Lactams |
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Sub Class | Beta lactams |
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Direct Parent | Cephalosporins |
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Alternative Parents | |
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Substituents | - Cephalosporin
- N-acyl-alpha amino acid or derivatives
- Alpha-amino acid or derivatives
- 2,4-disubstituted 1,3-thiazole
- Acylal
- Meta-thiazine
- Dicarboxylic acid or derivatives
- 1,3-thiazol-2-amine
- Heteroaromatic compound
- Azole
- Tertiary carboxylic acid amide
- Thiazole
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Amino acid or derivatives
- Secondary carboxylic acid amide
- Carboxamide group
- Azetidine
- Thioether
- Acetal
- Hemithioaminal
- Carboxylic acid derivative
- Dialkylthioether
- Azacycle
- Organic nitrogen compound
- Organonitrogen compound
- Organooxygen compound
- Carbonyl group
- Primary amine
- Hydrochloride
- Hydrocarbon derivative
- Amine
- Organic oxide
- Organopnictogen compound
- Organic oxygen compound
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0002-0000090000-0b7a0012d35fad60f1a4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0002-0000090000-0b7a0012d35fad60f1a4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-0000090000-0b7a0012d35fad60f1a4 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0002-0000090000-c10f64fe0660f424aec1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0002-0000090000-c10f64fe0660f424aec1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0002-0000090000-c10f64fe0660f424aec1 | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 5485221 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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