ChemSpider 2D Image | (6R,7R)-7-({(2Z)-2-(Ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-({4-[1-(~2~H_3_)methyl-4-pyridiniumyl]-1,3-thiazol-2-yl}sulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene -2-carboxylate | C22H18D3N8O8PS4

(6R,7R)-7-({(2Z)-2-(Ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-({4-[1-(2H3)methyl-4-pyridiniumyl]-1,3-thiazol-2-yl}sulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene -2-carboxylate

  • Molecular FormulaC22H18D3N8O8PS4
  • Average mass687.703 Da
  • Monoisotopic mass687.029114 Da
  • ChemSpider ID58781507

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(6R,7R)-7-({(2Z)-2-(Ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-({4-[1-(2H3)methyl-4-pyridiniumyl]-1,3-thiazol-2-yl}sulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-
 2-carboxylat [German] [ACD/IUPAC Name]
(6R,7R)-7-({(2Z)-2-(Ethoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acetyl}amino)-3-({4-[1-(2H3)methyl-4-pyridiniumyl]-1,3-thiazol-2-yl}sulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene
 -2-carboxylate [ACD/IUPAC Name]
(6R,7R)-7-({(2Z)-2-(Éthoxyimino)-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]acétyl}amino)-3-({4-[1-(2H3)méthyl-4-pyridiniumyl]-1,3-thiazol-2-yl}sulfanyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène
 -2-carboxylate [French] [ACD/IUPAC Name]
Pyridinium, 4-[2-[[(6R,7R)-2-carboxy-7-[[(2Z)-2-(ethoxyimino)-1-oxo-2-[5-(phosphonoamino)-1,2,4-thiadiazol-3-yl]ethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]thio]-4-thiazolyl]-1-(methyl- ;d3)-, 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: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.84
ACD/LogD (pH 5.5): -4.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 340 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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