ChemSpider 2D Image | Cefotetan | C17H17N7O8S4

Cefotetan

  • Molecular FormulaC17H17N7O8S4
  • Average mass575.619 Da
  • Monoisotopic mass575.002136 Da
  • ChemSpider ID47904
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres


More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(6R,7S)-7-({[4-(2-Amino-1-carboxy-2-oxoethyliden)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7S)-7-({[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic a cid [ACD/IUPAC Name]
(6R,7S)-7-({[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
(6R,7S)-7-[4-(Carbamoylcarboxymethylene)-1,3-dithietane-2-carboxamido]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
274-093-3 [EINECS]
48SPP0PA9Q
4931
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7 S)- [ACD/Index Name]
5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6R,7S)-
Acide (6R,7S)-7-({[4-(2-amino-1-carboxy-2-oxoéthylidène)-1,3-dithiétan-2-yl]carbonyl}amino)-7-méthoxy-3-{[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]méthyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carbox ylique [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 937 [DBID]
ICI-156834 [DBID]
Prestwick0_000473 [DBID]
Prestwick1_000473 [DBID]
SPBio_002545 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      IRRITANT Matrix Scientific 098154
      J01DC05 Wikidata Q2602246
    • Chemical Class:

      A semi-synthetic cephalosporin antibiotic with [(1-methyl-1<element>H</element>-tetrazol-5-yl)sulfanyl]methyl, methoxy and {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino gr oups at the 3, 7<stereo>alpha</stereo>, and 7<stereo>beta</stereo> positions, respectively, of the cephem skeleton. It is resistant to a wide range of <locant>beta</locant>-lactamases and is active ag ainst a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. ChEBI CHEBI:3499
    • Therapeutical Effect:

      Anti-Bacterial Agents Sean Ekins

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.921
Molar Refractivity: 131.5±0.5 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -5.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 321 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 111.1±7.0 dyne/cm
Molar Volume: 278.1±7.0 cm3

Click to predict properties on the Chemicalize site





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