(5R,6R)-3-{(R)-[(E)-2-Acetamidovinyl]Sulfinyl}-6-[(1S)-1-Hydroxyethyl]-7-Oxo-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C13H16N2O6S
IUPAC Name (5r,6r)-3-[(r)-[(e)-2-acetamidovinyl]sulfinyl]-6-[(1s)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 328.341 g·mol−1
Heat of Formation -824.7 ± 16.7 kJ·mol−1
Dipole Moment 4.30 ± 1.08 D
Volume 363.87 Å 3
Surface Area 324.67 Å 2
HOMO Energy -8.64 ± 0.55 eV
LUMO Energy 2.20 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6r)-3-[(r)-[(e)-2-acetamidoethenyl]sulfinyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[(r)-[(e)-2-acetamidovinyl]sulfinyl]-6-(1-hydroxyethyl)-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[(r)-[(e)-2-acetamidovinyl]sulfinyl]-6-(1-hydroxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((2-(acetylamino)ethenyl)sulfinyl)-6-(1-hydroxyethyl)-7-oxo-, (5r-(3(r*(e)),5alpha,6beta(s*)))-
  • antibiotic c 19393e5
  • c-19393 e(5)
CAS Number(s)
  • 83310-72-9
InChIKey OLJZNOCSKZHZQJ-NSUOEBIFSA-N
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