ChemSpider 2D Image | (6R,7R)-3-{[5-Amino-1-(2-hydroxyethyl)-1H-pyrazol-2-ium-2-yl]methyl}-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C19H22N8O6S2

(6R,7R)-3-{[5-Amino-1-(2-hydroxyethyl)-1H-pyrazol-2-ium-2-yl]methyl}-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC19H22N8O6S2
  • Average mass522.558 Da
  • Monoisotopic mass522.110352 Da
  • ChemSpider ID7863622
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(6R,7R)-3-{[5-Amino-1-(2-hydroxyethyl)-1H-pyrazol-2-ium-2-yl]methyl}-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(6R,7R)-3-{[5-Amino-1-(2-hydroxyethyl)-1H-pyrazol-2-ium-2-yl]methyl}-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
(6R,7R)-3-{[5-Amino-1-(2-hydroxyéthyl)-1H-pyrazol-2-ium-2-yl]méthyl}-7-{[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate [French] [ACD/IUPAC Name]
1H-Pyrazolium, 5-amino-2-[[(6R,7R)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-(2-hydroxyethyl)-, inner salt [ACD/Index Name]
(-)-5-Amino-2-(((6R,7R)-7-(2-(2-amino-4-thiazolyl)glyoxylamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-(2-hydroxyethyl)pyrazolium hydroxide, inner salt, 7,2-(Z)-(o-methyloxime).
(6R,7R)-3-[[3-Amino-2-(2-hydroxyethyl)pyrazol-1-ium-1-yl]methyl]-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
122841-10-5 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 14
#H bond donors: 7
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -4.46
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 259 Å2
Polarizability:
Surface Tension:
Molar Volume:

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