(5R,6R)-3-[(R)-(2-Acetamidoethyl)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 C14H20N2O9S2
IUPAC Name (5r,6r)-3-[(r)-2-acetamidoethylsulfinyl]-6-(1-methyl-1-sulfooxy-ethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 424.447 g·mol−1
Heat of Formation -1512.6 ± 16.7 kJ·mol−1
Dipole Moment 3.23 ± 1.08 D
Volume 440.55 Å 3
Surface Area 328.16 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -0.97 ± eV
Point Group Symmetry C1
Synonyms
  • (5r,6r)-3-[(r)-2-acetamidoethylsulfinyl]-6-(1-methyl-1-sulfooxy-ethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[(r)-2-acetamidoethylsulfinyl]-6-(1-methyl-1-sulfooxyethyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[(r)-2-acetamidoethylsulfinyl]-7-keto-6-(1-methyl-1-sulfoxy-ethyl)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (5r,6r)-3-[(r)-2-acetamidoethylsulfinyl]-7-oxo-6-(2-sulfooxypropan-2-yl)-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)ethyl)sulfinyl)-6-(1-methyl-1-(sulfooxy)ethyl)-7-oxo-, (5r-(3(r*),5alpha,6beta))-
  • 3 (2-acetamidoethylsulfinyl)-6-(1-hydroxysulfonyloxy-1-methylethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid
  • 3-((2-(acetylamino)ethyl)sulfinyl)-6-(1-methyl-1-(sulfooxy)ethyl)-7-oxo-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid (5r-(3(r*),5alpha,6beta))-
  • carpetimycin d
CAS Number(s)
  • 87139-37-5
InChIKey IXJHZBNZTOAWNU-LGAJQSDJSA-N
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