(6R,7R)-7-[(4-Carboxybutanoyl)Amino]-3-(Hydroxymethyl)-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C13H16N2O7S
IUPAC Name (6r,7r)-7-(4-carboxybutanoylamino)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 344.340 g·mol−1
Heat of Formation -1128.6 ± 16.7 kJ·mol−1
Dipole Moment 3.38 ± 1.08 D
Volume 378.61 Å 3
Surface Area 339.83 Å 2
HOMO Energy -9.38 ± 0.55 eV
LUMO Energy -0.86 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-(hydroxymethyl)-7-[(5-hydroxy-5-oxo-pentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(hydroxymethyl)-7-[(5-hydroxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[(5-hydroxy-1,5-dioxopentyl)amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[(5-hydroxy-5-keto-pentanoyl)amino]-8-keto-3-methylol-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((4-carboxy-1-oxobutyl)amino)-3-(hydroxymethyl)-8-oxo-, (6r-trans)-
  • d-7-aca
  • desacetyl glutaryl 7-aca
  • desacetyl glutaryl 7-aminocephalosporanic acid
CAS Number(s)
  • 55779-10-7
InChIKey GRQXHIBWEUNUHL-BXKDBHETSA-N
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