(6R,7R)-3-(Acetoxymethyl)-7-{[(Benzylsulfanyl)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 C19H20N2O6S2
IUPAC Name (6r,7r)-3-(acetoxymethyl)-7-[(2-benzylsulfanylacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 436.502 g·mol−1
Heat of Formation -828.3 ± 16.7 kJ·mol−1
Dipole Moment 4.32 ± 1.08 D
Volume 484.27 Å 3
Surface Area 366.4 Å 2
HOMO Energy -8.91 ± 0.55 eV
LUMO Energy -0.72 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-(acetoxymethyl)-7-[[2-(benzylthio)acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-8-oxo-7-[[1-oxo-2-(phenylmethylthio)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-8-oxo-7-[[2-(phenylmethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetyloxymethyl)-8-oxo-7-[2-(phenylmethylsulfanyl)ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetyloxymethyl)-8-oxo-7-[[2-(phenylmethylsulfanyl)acetyl]amino]-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, 3-((acetyloxy)methyl)-8-oxo-7-((((phenylmethyl)thio)acetyl)amino)-, (6r-trans)-
  • cephalosporin 7/1
CAS Number(s)
  • 26919-59-5
InChIKey SRTZNSJXPVHBRN-CRAIPNDOSA-N
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