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

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Properties Simple | Detailed

Formula C22H22N6O7S2
IUPAC Name (6r,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 546.576 g·mol−1
Heat of Formation 1934.3 ± 16.7 kJ·mol−1
Dipole Moment 4.56 ± 1.08 D
Volume 533.29 Å 3
Surface Area 440.36 Å 2
HOMO Energy -8.40 ± 0.55 eV
LUMO Energy -2.43 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxo-propan-2-yl)oxyimino-ethanoyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-(2-hydroxy-1,1-dimethyl-2-oxoethoxy)imino-1-oxoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethoxy)imino-acetyl]amino]-8-keto-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxo-propan-2-yl)oxyimino-ethanoyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[2-(2-amino-4-thiazolyl)-2-(2-hydroxy-1,1-dimethyl-2-oxoethoxy)imino-1-oxoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-7-[[2-(2-aminothiazol-4-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethoxy)imino-acetyl]amino]-8-keto-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChIKey ORFOPKXBNMVMKC-KZBLUZIOSA-N
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