(2S,5R,6R)-6-[(4R)-2,2-Dimethyl-5-Oxo-4-Phenyl-1-Imidazolidinyl]-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C19H23N3O4S
IUPAC Name (2s,5r,6r)-6-[(4r)-2,2-dimethyl-5-oxo-4-phenyl-imidazolidin-3-ium-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Molecular Mass 389.469 g·mol−1
Heat of Formation -486.4 ± 16.7 kJ·mol−1
Dipole Moment 4.15 ± 1.08 D
Volume 460.14 Å 3
Surface Area 353.21 Å 2
HOMO Energy -8.87 ± 0.55 eV
LUMO Energy -0.39 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-6-[(4r)-2,2-dimethyl-5-oxo-4-phenyl-imidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-6-[(4r)-2,2-dimethyl-5-oxo-4-phenylimidazolidin-1-yl]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-7-keto-6-[(4r)-5-keto-2,2-dimethyl-4-phenyl-imidazolidin-1-yl]-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • d01074
  • hetacillin
  • hetacillin (usan/inn)
  • versapen
CAS Number(s)
  • 3511-16-8
InChIKey DXVUYOAEDJXBPY-NFFDBFGFSA-N
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