(6R,7S)-3-(Acetoxymethyl)-8-Oxo-7-[(2-Thienylacetyl)Amino]-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C17H18N2O6S
IUPAC Name (6r,7s)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 378.400 g·mol−1
Heat of Formation -839.8 ± 16.7 kJ·mol−1
Dipole Moment 5.31 ± 1.08 D
Volume 428.53 Å 3
Surface Area 332.58 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -0.73 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7s)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)acetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-3-(acetoxymethyl)-8-oxo-7-[[1-oxo-2-(2-thienyl)ethyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-3-(acetyloxymethyl)-8-oxo-7-(2-thiophen-2-ylethanoylamino)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-8-oxo-7-((2-thienylacetyl)amino)-, (6r-trans)-
  • 1-carbacephalothin
CAS Number(s)
  • 63357-47-1
InChIKey ZNNYFKWESZMQSE-OCCSQVGLSA-N
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