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

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Properties Simple | Detailed

Formula C18H22N5O9S2
IUPAC Name (6r,7r)-7-[[(2e)-2-(2-amino-5h-thiazol-3-ium-4-yl)-2-[(e,1r)-1-carboxylato-4-hydroxy-2-methyl-but-3-enoxy]imino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate hydrate
Molecular Mass 516.525 g·mol−1
Heat of Formation -905.5 ± 16.7 kJ·mol−1
Dipole Moment 5.99 ± 1.08 D
Volume 563.13 Å 3
Surface Area 480.8 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 2.04 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1r)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxo-ethoxy]imino-ethanoyl]amino]-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-[(1r)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxoethoxy]iminoacetyl]amino]-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-[(1r)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxoethoxy]imino-1-oxoethyl]amino]-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-[(1r)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-keto-ethoxy]imino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2e)-2-(2-aminothiazol-4-yl)-2-[(1r)-1-(3,4-dihydroxyphenyl)-2-hydroxy-2-oxo-ethoxy]imino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)((carboxy(3,4-dihydroxyphenyl)methoxy)imino)acetyl)amino)-8-oxo-, (6r-(6alpha,7beta(z(r*))))-
  • gr 69153
  • gr-69153
CAS Number(s)
  • 130853-14-4
InChIKey ILZCDOYRDFDUPN-OFOHYGNPSA-N
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