(4R,5S,6S)-6-[(1R)-1-Hydroxyethyl]-4-Methyl-7-Oxo-3-{[(3R)-5-Oxo-3-Pyrrolidinyl]Sulfanyl}-1-Azabicyclo[3.2.0]Hept-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C14H18N2O5S
IUPAC Name (4r,5s,6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3r)-5-oxopyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 326.368 g·mol−1
Heat of Formation -734.5 ± 16.7 kJ·mol−1
Dipole Moment 9.20 ± 1.08 D
Volume 371.29 Å 3
Surface Area 314.12 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -0.88 ± eV
Point Group Symmetry C1
Synonyms
  • ( )-(4r,5s,6s)-6-((1r)-1-hydroxyethyl)-4-methyl-7-oxo-3-(((3r)-5-oxopyrrolidin-3-yl)sulfanyl)-1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[(3r)-5-oxopyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-6-(1-hydroxyethyl)-4-methyl-7-oxo-3-[[(3r)-5-oxo-3-pyrrolidinyl]thio]-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-6-(1-hydroxyethyl)-7-keto-3-[[(3r)-5-ketopyrrolidin-3-yl]thio]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • tacapenem
CAS Number(s)
  • 193811-33-5
InChIKey CTEFNVKDRWMZSL-CTNSIQBBSA-N
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