Sulbenicillin

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Properties Simple | Detailed

Formula C16H18N2O7S2
IUPAC Name (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-sulfo-acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Molecular Mass 414.453 g·mol−1
Heat of Formation -1055.4 ± 16.7 kJ·mol−1
Dipole Moment 7.53 ± 1.08 D
Volume 434.66 Å 3
Surface Area 336.69 Å 2
HOMO Energy -9.48 ± 0.55 eV
LUMO Energy -0.98 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-1-oxo-2-phenyl-2-sulfoethyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-sulfo-acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-sulfo-ethanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-3,3-dimethyl-7-oxo-6-[[(2r)-2-phenyl-2-sulfoacetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
  • (2s,5r,6r)-7-keto-3,3-dimethyl-6-[[(2r)-2-phenyl-2-sulfo-acetyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
InChIKey JETQIUPBHQNHNZ-NJBDSQKTSA-N
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