ChemSpider 2D Image | 4-Carbamoyl-1-{[(6R,7R)-2-carboxy-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridinium | C22H21N4O8S2

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

  • Molecular FormulaC22H21N4O8S2
  • Average mass533.554 Da
  • Monoisotopic mass533.079529 Da
  • ChemSpider ID570943

  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

4-Carbamoyl-1-{[(6R,7R)-2-carboxy-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridinium [German] [ACD/IUPAC Name]
4-Carbamoyl-1-{[(6R,7R)-2-carboxy-8-oxo-7-{[(2R)-2-phenyl-2-sulfoacetyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridinium [ACD/IUPAC Name]
4-Carbamoyl-1-{[(6R,7R)-2-carboxy-8-oxo-7-{[(2R)-2-phényl-2-sulfoacétyl]amino}-5-thia-1-azabicyclo[4.2.0]oct-2-én-3-yl]méthyl}pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-(aminocarbonyl)-1-[[(6R,7R)-2-carboxy-8-oxo-7-[[(2R)-2-phenyl-2-sulfoacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]- [ACD/Index Name]

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

Prestwick0_000814 [DBID]
Prestwick1_000814 [DBID]
SPBio_002628 [DBID]

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: 222 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


Advertisement