ChemSpider 2D Image | (1S)-2-({(6S,7R)-3-[(4-Carbamoyl-1-pyridiniumyl)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}amino)-2-oxo-1-phenylethanesulfonate | C22H20N4O8S2

(1S)-2-({(6S,7R)-3-[(4-Carbamoyl-1-pyridiniumyl)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}amino)-2-oxo-1-phenylethanesulfonate

  • Molecular FormulaC22H20N4O8S2
  • Average mass532.546 Da
  • Monoisotopic mass532.072266 Da
  • ChemSpider ID88301587

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S)-2-({(6S,7R)-3-[(4-Carbamoyl-1-pyridiniumyl)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}amino)-2-oxo-1-phenylethanesulfonate [ACD/IUPAC Name]
(1S)-2-({(6S,7R)-3-[(4-Carbamoyl-1-pyridiniumyl)méthyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-én-7-yl}amino)-2-oxo-1-phényléthanesulfonate [French] [ACD/IUPAC Name]
(1S)-2-({(6S,7R)-3-[(4-Carbamoyl-1-pyridiniumyl)methyl]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}amino)-2-oxo-1-phenylethansulfonat [German] [ACD/IUPAC Name]
Pyridinium, 4-(aminocarbonyl)-1-[[(6S,7R)-2-carboxy-8-oxo-7-[[(2S)-2-phenyl-2-sulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, 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: 12
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -5.25
ACD/LogD (pH 5.5): -6.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.12
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 225 Å2
Polarizability:
Surface Tension:
Molar Volume:

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