(4S,6R,7S)-7-{[(2E)-2-(2-Amino-1,3-Thiazol-4-Yl)-2-{[(2-Carboxy-2-Propanyl)Oxy]Imino}Acetyl]Amino}-4-Methyl-3-{[(1-Methyl-4-Pyridiniumyl)Sulfanyl]Methyl}-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

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Properties Simple | Detailed

Formula C24H26N6O8S2
IUPAC Name (4s,6r,7s)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-4-methyl-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 590.629 g·mol−1
Heat of Formation -594.9 ± 16.7 kJ·mol−1
Dipole Moment 19.47 ± 1.08 D
Volume 657.3 Å 3
Surface Area 540.45 Å 2
HOMO Energy -7.98 ± 0.55 eV
LUMO Energy -2.24 ± eV
Point Group Symmetry C1
Synonyms
  • (4s,6r,7s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxo-propan-2-yl)oxyimino-ethanoyl]amino]-4-methyl-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (4s,6r,7s)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-4-methyl-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (4s,6r,7s)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-(2-hydroxy-1,1-dimethyl-2-oxoethoxy)imino-1-oxoethyl]amino]-4-methyl-3-[[(1-methyl-4-pyridin-1-iumyl)thio]methyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (4s,6r,7s)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-4-methyl-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (4s,6r,7s)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethoxy)imino-acetyl]amino]-8-keto-4-methyl-3-[[(1-methylpyridin-1-ium-4-yl)thio]methyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • 7-(2 (2-aminothiazol-4-yl)-2-(1-carboxymethylethoxyimino)acetamido)-2-methyl-3-((1-methylpyridinium-4-yl)thiomethyl)-1-oxacephem-4-carboxylate
  • l-656,575
  • ocp 19-176
  • ocp 9-176
  • pyridinium, 4-(((7-(((2-amino-4-thiazolyl)((1-carboxy-1-methylethoxy)imino)acetyl)amino)-2-carboxy-4-methyl-8-oxo-5-oxa-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)thio)-1-methyl-, hydroxide, inner salt, (4s-(4alpha,6beta,7alpha(z)))-
CAS Number(s)
  • 106036-65-1
InChIKey AXPAGQFNDQXHIX-SHEAVQNQSA-N
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