Penamecillin

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Properties Simple | Detailed

Formula C19H22N2O6S
IUPAC Name acetoxymethyl (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular Mass 406.453 g·mol−1
Heat of Formation -909.7 ± 16.7 kJ·mol−1
Dipole Moment 5.31 ± 1.08 D
Volume 461.82 Å 3
Surface Area 358.87 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy -0.59 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid acetoxymethyl ester
  • (2s,5r,6r)-7-keto-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid acetoxymethyl ester
  • acetoxymethyl (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • acetyloxymethyl (2s,5r,6r)-3,3-dimethyl-7-oxo-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • acetyloxymethyl (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
  • d05406
  • penamecillin (usan)
InChIKey NLOOMWLTUVBWAW-HLLBOEOZSA-N
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