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

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Properties Simple | Detailed

Formula C18H30N5O11S2
IUPAC Name (6r,7r)-3-(acetoxymethyl)-7-[[(2e)-2-(2-amino-5h-thiazol-3-ium-4-yl)-2-isopropoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate tetrahydrate
Molecular Mass 556.588 g·mol−1
Heat of Formation -1342.8 ± 16.7 kJ·mol−1
Dipole Moment 4.72 ± 1.08 D
Volume 654.36 Å 3
Surface Area 552.32 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy -0.89 ± 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]-3-[(3,4-dihydroxyphenyl)carbonyloxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-(1-hydroxy-2-methyl-1-oxopropan-2-yl)oxyiminoacetyl]amino]-3-[(3,4-dihydroxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-amino-4-thiazolyl)-2-(2-hydroxy-1,1-dimethyl-2-oxoethoxy)imino-1-oxoethyl]amino]-3-[[(3,4-dihydroxyphenyl)-oxomethoxy]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-1,1-dimethyl-2-oxo-ethoxy)imino-acetyl]amino]-3-[(3,4-dihydroxybenzoyl)oxymethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-(2-hydroxy-2-keto-1,1-dimethyl-ethoxy)imino-acetyl]amino]-3-[(3,4-dihydroxybenzoyl)oxymethyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 3-(catechol-4-ylcarbonyloxy)methylcephalosporin
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)((1-carboxy-1-methylethoxy)imino)acetyl)amino)-3-(((3,4-dihydroxybenzoyl)oxy)methyl)-8-oxo-, (6r-(6alpha,7beta(z)))-
  • 7-(2- (2-aminothiazol-4-yl)-2-(1-carboxy-1-methylethoxyimino)acetamido)-3-(3,4-dihydroxybenzoyloxy)methyl-3-cephem-4-carboxylic acid
  • methyl-attac-cephem
CAS Number(s)
  • 118680-12-9
InChIKey KLYMJTRPLLECHE-XZISTLJXSA-N
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