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

Molecule SVG Image

Properties Simple | Detailed

Formula C14H18N2O9S2
IUPAC Name (5r,6r)-3-[(r)-[(e)-2-acetamidovinyl]sulfinyl]-6-(1-methyl-1-sulfooxy-ethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 422.431 g·mol−1
Heat of Formation -1397.7 ± 16.7 kJ·mol−1
Dipole Moment 10.56 ± 1.08 D
Volume 436.07 Å 3
Surface Area 358.17 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -0.90 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6r)-3-[(r)-[(e)-2-acetamidoethenyl]sulfinyl]-7-oxo-6-(2-sulfooxypropan-2-yl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[(r)-[(e)-2-acetamidovinyl]sulfinyl]-6-(1-methyl-1-sulfooxy-ethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[(r)-[(e)-2-acetamidovinyl]sulfinyl]-6-(1-methyl-1-sulfooxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[(r)-[(e)-2-acetamidovinyl]sulfinyl]-7-keto-6-(1-methyl-1-sulfoxy-ethyl)-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-methyl-1-(sulfooxy)ethyl)-7-oxo-, (5r-(3(r*(e)),5alpha,6beta))-
  • c-19393 s(2)
  • carpetimycin b
CAS Number(s)
  • 76094-36-5
InChIKey GOODEIVATWULQD-CWYJLJPQSA-N
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