ChemSpider 2D Image | (6R,7S)-7-[({4-[2-Amino-1-(~13~C)carboxy-2-oxo(~13~C_2_)ethylidene]-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-e ne-2-carboxylic acid | C1413C3H17N7O8S4

(6R,7S)-7-[({4-[2-Amino-1-(13C)carboxy-2-oxo(13C2)ethylidene]-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-e ne-2-carboxylic acid

  • Molecular FormulaC1413C3H17N7O8S4
  • Average mass578.597 Da
  • Monoisotopic mass578.012207 Da
  • ChemSpider ID107444920

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 3 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(6R,7S)-7-[({4-[2-Amino-1-(13C)carboxy-2-oxo(13C2)ethyliden]-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-(13C)carboxy-2-oxo(13C2)ethylidene]-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-e 
ne-2-carboxylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[4-[2-amino-1-(carboxy-13C)-2-oxoethylidene-1,2-13C2]-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio] methyl]-8-oxo-, (6R,7S)- [ACD/Index Name]
Acide (6R,7S)-7-[({4-[2-amino-1-(13C)carboxy-2-oxo(13C2)éthylidène]-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]o ct-2-ène-2-carboxylique [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
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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