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

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Properties Simple | Detailed

Formula C23H18N6O7S3
IUPAC Name (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2s)-1-hydroxy-1-oxopropan-2-yl]oxyiminoacetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 586.620 g·mol−1
Heat of Formation -477.9 ± 16.7 kJ·mol−1
Dipole Moment 7.81 ± 1.08 D
Volume 641.87 Å 3
Surface Area 522.17 Å 2
HOMO Energy -8.24 ± 0.55 eV
LUMO Energy 1.52 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-[(2s)-1-hydroxy-1-oxo-propan-2-yl]oxyimino-ethanoyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-[(1s)-2-hydroxy-1-methyl-2-oxoethoxy]imino-1-oxoethyl]amino]-3-[[(1-ethyl-4-pyridin-1-iumyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-[(1s)-2-hydroxy-1-methyl-2-oxo-ethoxy]imino-acetyl]amino]-3-[(1-ethylpyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-[(1s)-2-hydroxy-2-keto-1-methyl-ethoxy]imino-acetyl]amino]-3-[[(1-ethylpyridin-1-ium-4-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • me 1228
  • me1228
  • pyridinium, 4-(((7-(((2-amino-4-thiazolyl)((1-carboxyethoxy)imino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)thio)-1-ethyl-, hydroxide, inner salt, (6r-(6-alpha,7-beta(z(s*))))-
CAS Number(s)
  • 115369-52-3
InChIKey HJXPKHCLLLRQDL-HFCXZPKYSA-N
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