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

Molecule SVG Image

Properties Simple | Detailed

Formula C15H18N2O8S
IUPAC Name (6r,7r)-3-(acetoxymethyl)-7-(4-carboxybutanoylamino)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 386.377 g·mol−1
Heat of Formation -1323.6 ± 16.7 kJ·mol−1
Dipole Moment 2.70 ± 1.08 D
Volume 419.75 Å 3
Surface Area 376.4 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -0.81 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-3-(acetoxymethyl)-7-[(5-hydroxy-1,5-dioxopentyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-7-[(5-hydroxy-5-keto-pentanoyl)amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-3-(acetoxymethyl)-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-(acetyloxymethyl)-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-(acetyloxymethyl)-7-[(5-hydroxy-5-oxopentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (7r)-7-(4-carboxybutanamido)cephalosporanate
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 3-((acetyloxy)methyl)-7-((4-carboxy-1-oxobutyl)amino)-8-oxo-, (6r-trans)-
  • 7-glutarylaminocephalosporanate
  • 7beta-(4carboxybutanamido) cephalosporanic acid
  • cen
  • gl-7-aca
  • glutaryl 7-amino cephalosporanic acid
  • glutaryl-7-aca
  • glutaryl-7-aminocephalosporanic acid
CAS Number(s)
  • 27920-90-7
InChIKey IXUSDMGLUJZNFO-BXUZGUMPSA-N
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