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

Molecule SVG Image

Properties Simple | Detailed

Formula C13H16N2O4S
IUPAC Name (5r,6r)-3-[(e)-2-acetamidovinyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 296.342 g·mol−1
Heat of Formation -523.8 ± 16.7 kJ·mol−1
Dipole Moment 4.65 ± 1.08 D
Volume 343.64 Å 3
Surface Area 318.66 Å 2
HOMO Energy -8.24 ± 0.55 eV
LUMO Energy 2.38 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6r)-3-[(e)-2-acetamidoethenyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[(e)-2-acetamidovinyl]sulfanyl-6-ethyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[[(e)-2-acetamidovinyl]thio]-6-ethyl-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[[(e)-2-acetamidovinyl]thio]-6-ethyl-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)thio)-6-ethyl-7-oxo-, (5r-(3(e),5-alpha,6-alpha))-
  • antibiotic ps 7
  • ps 7
CAS Number(s)
  • 72615-18-0
InChIKey PQZKMTPCUYSWBM-HOMPQPGZSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N