Cefcapene pivoxil hydrochloride (CHEM019825)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:33:13 UTC
Update Date2016-11-09 01:16:04 UTC
Accession NumberCHEM019825
Identification
Common NameCefcapene pivoxil hydrochloride
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2Z)-N-[(6R,7R)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}carbonyl)-3-[(C-hydroxycarbonimidoyloxy)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)pent-2-enimidate hydrochlorideGenerator
Cefcapene pivoxil hydrochlorideMeSH
Chemical FormulaC23H30ClN5O8S2
Average Molecular Mass604.090 g/mol
Monoisotopic Mass603.122 g/mol
CAS Registry Number147816-23-7
IUPAC Name(2Z)-N-[(6R,7R)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}carbonyl)-3-[(C-hydroxycarbonimidoyloxy)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)pent-2-enimidic acid hydrochloride
Traditional Name(2Z)-N-[(6R,7R)-2-({[(2,2-dimethylpropanoyl)oxy]methoxy}carbonyl)-3-[(C-hydroxycarbonimidoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-2-(2-imino-3H-1,3-thiazol-4-yl)pent-2-enimidic acid hydrochloride
SMILESCl.[H]\C(CC)=C(\C(O)=N[C@]1([H])C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(O)=N)CS[C@]12[H])C1=CSC(=N)N1
InChI IdentifierInChI=1S/C23H29N5O8S2.ClH/c1-5-6-12(13-9-38-21(24)26-13)16(29)27-14-17(30)28-15(11(7-34-22(25)33)8-37-18(14)28)19(31)35-10-36-20(32)23(2,3)4;/h6,9,14,18H,5,7-8,10H2,1-4H3,(H2,24,26)(H2,25,33)(H,27,29);1H/b12-6-;/t14-,18-;/m1./s1
InChI KeyALPFRUJYOAKQQR-CQZSJNSUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as cephalosporin 3'-carbamates. These are cephalosporins that are substituted at the 3'-position by a carbamate group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentCephalosporin 3'-carbamates
Alternative Parents
Substituents
  • Cephalosporin 3'-carbamate
  • 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
  • N-acyl-amine
  • 1,3-thiazol-2-amine
  • Azole
  • Heteroaromatic compound
  • Tertiary carboxylic acid amide
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carbamic acid ester
  • Thiazole
  • Amino acid or derivatives
  • Azetidine
  • Carboxamide group
  • Carboxylic acid ester
  • Carbonic acid derivative
  • Secondary carboxylic acid amide
  • Thioether
  • Hemithioaminal
  • Dialkylthioether
  • Azacycle
  • Acetal
  • Carboxylic acid derivative
  • Organonitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Primary amine
  • Organic nitrogen compound
  • Hydrochloride
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.18 g/LALOGPS
logP2.12ALOGPS
logP0.48ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)-3.3ChemAxon
pKa (Strongest Basic)12.11ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area194.69 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity162.58 m³·mol⁻¹ChemAxon
Polarizability57.46 ųChemAxon
Number of Rings3ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000009000-9194b685b292a711361eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000009000-9194b685b292a711361eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000009000-9194b685b292a711361eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000009000-0213263dc02a43c464ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000009000-0213263dc02a43c464ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000009000-0213263dc02a43c464ecSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID6918126
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available