Cefamandole

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Properties Simple | Detailed

Formula C18H18N6O5S2
IUPAC Name (6r,7r)-7-[[(2r)-2-hydroxy-2-phenyl-acetyl]amino]-3-[(1-methyl-3,4-diaza-1-azonia-2-azanidacyclopenta-3,5-dien-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 462.503 g·mol−1
Heat of Formation -263.3 ± 16.7 kJ·mol−1
Dipole Moment 1.67 ± 1.08 D
Volume 505.25 Å 3
Surface Area 393.96 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2r)-2-hydroxy-1-oxo-2-phenylethyl]amino]-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-hydroxy-2-phenyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-hydroxy-2-phenyl-acetyl]amino]-8-keto-3-[[(1-methyltetrazol-5-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-hydroxy-2-phenyl-ethanoyl]amino]-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-2-hydroxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-{[(2r)-2-hydroxy-2-phenylacetyl]amino}-3-{[(1-methyl-1h-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 30034-03-8 (sodium)
  • 34444-01-4 (free acid)
  • 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2r)-2-hydroxy-2-phenylacetyl]amino]-3-[[(1-methyl-1h-tetrazol-5-yl)thio]methyl]-8-oxo-, 6r,7r)-
  • bpbio1_000808
  • cefamandole (usan)
  • d02344
CAS Number(s)
  • 34444-01-4
InChIKey OLVCFLKTBJRLHI-AXAPSJFSSA-N
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