Epicillin

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Properties Simple | Detailed

Formula C16H21N3O4S
IUPAC Name (2s,5r,6r)-6-[[(2r)-2-amino-2-cyclohexa-1,4-dien-1-yl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 351.421 g·mol−1
Heat of Formation -527.3 ± 16.7 kJ·mol−1
Dipole Moment 4.98 ± 1.08 D
Volume 404.73 Å 3
Surface Area 314.78 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[[(2r)-2-amino-2-(1-cyclohexa-1,4-dienyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2r)-2-amino-2-(1-cyclohexa-1,4-dienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2r)-2-amino-2-(1-cyclohexa-1,4-dienyl)acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[[(2r)-2-amino-2-(1-cyclohexa-1,4-dienyl)ethanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((amino-1,4-cyclohexadien-1-ylacetyl)amino)-3,3-dimethyl-7-oxo-, (2s-(2alpha,5alpha,6beta(s*)))-
  • 4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(2-amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3,3-dimethyl-7-oxo-, d-
  • 6-((amino-1,4-cyclohexadien-1-ylacetyl)amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid (2s-(2alpha,5alpha,6beta,(s*)))-
  • 6-(d-2-amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid
  • d04020
  • dexacillin
  • dihydroampicillin
  • epicillin (usan)
  • sq 11302
CAS Number(s)
  • 26774-90-3
InChIKey RPBAFSBGYDKNRG-NJBDSQKTSA-N
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