ChemSpider 2D Image | 4479 | C18H18N6O8S3

4479

  • Molecular FormulaC18H18N6O8S3
  • Average mass542.566 Da
  • Monoisotopic mass542.034851 Da
  • ChemSpider ID39734
  • defined stereocentres - 3 of 3 defined stereocentres


More details:



Featured data source



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

(6R,7R)-7-[(R)-Mandelamido]-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid
(6R,7R)-7-{[(2R)-2-Hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbonsäure [German] [ACD/IUPAC Name]
(6R,7R)-7-{[(2R)-2-Hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]sulfanyl}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid [ACD/IUPAC Name]
(6R,7R)-7-{[(2R)-2-hydroxy-2-phenylacetyl]amino}-8-oxo-3-({[1-(sulfomethyl)-1H-tetrazol-5-yl]thio}methyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
4479
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-8-oxo-3-[[[1-(sulfomethyl)-1H-tetrazol-5-yl]thio]methyl]-, (6R,7R)- [ACD/Index Name]
71420-79-6 [RN]
Acide (6R,7R)-7-{[(2R)-2-hydroxy-2-phénylacétyl]amino}-8-oxo-3-({[1-(sulfométhyl)-1H-tétrazol-5-yl]sulfanyl}méthyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]
Cefonicid
cefonicidum [INN_la]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6532B86WFG [DBID]
SKF 75073 [DBID]
BRN 1066181 [DBID]
C06882 [DBID]
UNII:6532B86WFG [DBID]
UNII-6532B86WFG [DBID]
  • Miscellaneous
    • Safety:

      J01DC06 Wikidata Q5057286
    • Chemical Class:

      A cephalosporin bearing {[1-(sulfomethyl)-1<element>H</element>-tetrazol-5-yl]sulfanyl}methyl and (<stereo>R</stereo>)-2-hydroxy-2-phenylacetamido groups at positions 3 and 7, respectively, of the cep hem skeleton. ChEBI CHEBI:3491

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.852
Molar Refractivity: 125.9±0.5 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: -0.45
ACD/LogD (pH 5.5): -6.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 264 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 100.9±7.0 dyne/cm
Molar Volume: 281.3±7.0 cm3

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