ChemSpider 2D Image | 4-({[(6R,7R)-7-{[(2-Amino-1,3-thiazol-4-yl){[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)carbonyl]amino}acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-1-(2-hyd roxyethyl)pyridinium | C26H26N7O9S3

4-({[(6R,7R)-7-{[(2-Amino-1,3-thiazol-4-yl){[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)carbonyl]amino}acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-1-(2-hyd roxyethyl)pyridinium

  • Molecular FormulaC26H26N7O9S3
  • Average mass676.721 Da
  • Monoisotopic mass676.094849 Da
  • ChemSpider ID4891803

  • Charge - Charge

    defined stereocentres - 2 of 3 defined stereocentres

More details:

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

4-({[(6R,7R)-7-{[(2-Amino-1,3-thiazol-4-yl){[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)carbonyl]amino}acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-1-(2-hyd roxyethyl)pyridinium [ACD/IUPAC Name]
4-({[(6R,7R)-7-{[(2-Amino-1,3-thiazol-4-yl){[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)carbonyl]amino}acetyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}sulfanyl)-1-(2-hyd roxyethyl)pyridinium [German] [ACD/IUPAC Name]
4-({[(6R,7R)-7-{[2-(2-Amino-1,3-thiazol-4-yl)-2-{[(1,5-dihydroxy-4-oxo-1,4-dihydro-2-pyridinyl)carbonyl]amino}acétyl]amino}-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-én-3-yl]méthyl}sulfanyl)-1-( 2-hydroxyéthyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 4-[[[(6R,7R)-7-[[2-(2-amino-4-thiazolyl)-2-[[(1,4-dihydro-1,5-dihydroxy-4-oxo-2-pyridinyl)carbonyl]amino]acetyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]thio]- 1-(2-hydroxyethyl)- [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: 8
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -5.86
ACD/LogD (pH 5.5): -5.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 318 Å2
Polarizability:
Surface Tension:
Molar Volume:

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