ChemSpider 2D Image | 2-(1-{[(6S)-2-Carboxy-7-{[{[(5-carboxy-1H-imidazol-4-yl)carbonyl]amino}(phenyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-pyridiniumyl)ethanesulfonate | C28H26N6O10S2

2-(1-{[(6S)-2-Carboxy-7-{[{[(5-carboxy-1H-imidazol-4-yl)carbonyl]amino}(phenyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-pyridiniumyl)ethanesulfonate

  • Molecular FormulaC28H26N6O10S2
  • Average mass670.670 Da
  • Monoisotopic mass670.115173 Da
  • ChemSpider ID74854244

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

2-(1-{[(6S)-2-Carboxy-7-{[{[(5-carboxy-1H-imidazol-4-yl)carbonyl]amino}(phenyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-pyridiniumyl)ethanesulfonate [ACD/IUPAC Name]
2-(1-{[(6S)-2-Carboxy-7-{[{[(5-carboxy-1H-imidazol-4-yl)carbonyl]amino}(phenyl)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}-4-pyridiniumyl)ethansulfonat [German] [ACD/IUPAC Name]
2-[1-({(6S)-2-Carboxy-7-[(2-{[(5-carboxy-1H-imidazol-4-yl)carbonyl]amino}-2-phénylacétyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-én-3-yl}méthyl)-4-pyridiniumyl]éthanesulfonate [French] [ACD/IUPAC Name]
Pyridinium, 1-[[(6S)-2-carboxy-7-[[2-[[(5-carboxy-1H-imidazol-4-yl)carbonyl]amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-4-(2-sulfoethyl)-, inner salt [ACD/Index Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 16
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -4.00
ACD/LogD (pH 5.5): -5.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 277 Å2
Polarizability:
Surface Tension:
Molar Volume:

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