(6R,7R)-7-{[(5R)-5-Amino-5-Carboxypentanoyl]Amino}-3-Methyl-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

Molecule SVG Image

Properties Simple | Detailed

Formula C14H19N3O6S
IUPAC Name (6r,7r)-7-[[(5r)-5-amino-5-carboxy-pentanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 357.382 g·mol−1
Heat of Formation -966.9 ± 16.7 kJ·mol−1
Dipole Moment 3.50 ± 1.08 D
Volume 403.42 Å 3
Surface Area 333.96 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -0.79 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(5r)-5-amino-6-hydroxy-1,6-dioxohexyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(5r)-5-amino-6-hydroxy-6-keto-hexanoyl]amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(5r)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(5r)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-3-methyl-8-oxo-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-((5-amino-5-carboxy-1-oxopentyl)amino)-3-methyl-8-oxo-, (6r-(6alpha,7beta(r*)))-
  • 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(5-amino-5-carboxyvaleramido)-3-methyl-8-oxo-
  • 7-((5-amino-5-carboxy-1-oxopentyl)amino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid (6r-(6alpha,7beta(r*)))-
  • antibiotic ws 3442a
  • daoc
  • de(acetyloxy)cephalosporin c
  • deacetoxycephalosphorin c
  • deacetoxycephalosporin c
  • deacetoxycephalosporin-c
  • desacetoxycephalosphorin c
  • p1c
  • ws-3442-a
CAS Number(s)
  • 26924-74-3
InChIKey NNQIJOYQWYKBOW-JWKOBGCHSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H S C O N