(6R,7R)-3-(Acetoxymethyl)-7-({[(1-Methyl-4-Pyridiniumyl)Sulfanyl]Acetyl}Amino)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylate

Molecule SVG Image

Properties Simple | Detailed

Formula C18H19N3O6S2
IUPAC Name (6r,7r)-3-(acetoxymethyl)-7-[[2-(1-methylpyridin-1-ium-4-yl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Molecular Mass 437.490 g·mol−1
Heat of Formation -713.5 ± 16.7 kJ·mol−1
Dipole Moment 3.15 ± 1.08 D
Volume 461.56 Å 3
Surface Area 360.54 Å 2
HOMO Energy -8.71 ± 0.55 eV
LUMO Energy 2.23 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-(acetoxymethyl)-7-[[2-(1-methylpyridin-1-ium-4-yl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-(acetoxymethyl)-7-[[2-[(1-methyl-4-pyridin-1-iumyl)thio]-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-(acetoxymethyl)-8-keto-7-[[2-[(1-methylpyridin-1-ium-4-yl)thio]acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-(acetyloxymethyl)-7-[2-(1-methylpyridin-1-ium-4-yl)sulfanylethanoylamino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • (6r,7r)-3-(acetyloxymethyl)-7-[[2-(1-methylpyridin-1-ium-4-yl)sulfanylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
  • bl-s 217
  • pyridinium, 4-((2-((3-((acetyloxy)methyl)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)amino)-2-oxoethyl)thio)-1-methyl-, hydroxide, inner salt, (6r-trans)-
CAS Number(s)
  • 34409-23-9
InChIKey MVCWQSBQUMRYDD-RHSMWYFYSA-N
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