(6R,7R)-7-{[(5R)-5-Amino-5-Carboxypentanoyl]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 C14H19N3O7S
IUPAC Name (6r,7r)-7-[[(5r)-5-amino-5-carboxy-pentanoyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 373.382 g·mol−1
Heat of Formation -1116.1 ± 16.7 kJ·mol−1
Dipole Moment 3.84 ± 1.08 D
Volume 410.22 Å 3
Surface Area 364.15 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -0.76 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(5r)-5-amino-6-hydroxy-1,6-dioxohexyl]amino]-3-(hydroxymethyl)-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-methylol-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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-8-oxo, (6r-(6alpha,7beta(r*)))-
  • deacetylcephalosporin c
CAS Number(s)
  • 1476-46-6
InChIKey XWCFYHBHOFBVIV-JWKOBGCHSA-N
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