Ertapenem

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Properties Simple | Detailed

Formula C22H25N3O7S
IUPAC Name carbon dioxide; (4r,5s,6s)-6-[(1r)-1-hydroxyethyl]-4-methyl-7-oxo-3-[(3s,5s)-5-(phenylcarbamoyl)pyrrolidin-3-yl]sulfanyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 475.515 g·mol−1
Heat of Formation -984.2 ± 16.7 kJ·mol−1
Dipole Moment 8.80 ± 1.08 D
Volume 544.68 Å 3
Surface Area 459.77 Å 2
HOMO Energy -8.89 ± 0.55 eV
LUMO Energy 2.16 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5s,6s)-3-[(3s,5s)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-3-[[(3s,5s)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]thio]-6-(1-hydroxyethyl)-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-3-[[(3s,5s)-5-[[(3-carboxyphenyl)amino]-oxomethyl]-3-pyrrolidinyl]thio]-6-(1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3s,5s)-5-(((3-carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1r)-1-hydroxyethyl-4-methyl-7-oxo-, (4r,5s,6s)-
  • 1-azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-(((3-carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-(1-hydroxyethyl)-4-methyl-7-oxo-, (4r-(3(3s*,5s*),4alpha,5beta,6beta(r*)))-
CAS Number(s)
  • 153832-46-3
InChIKey JUZNIMUFDBIJCM-ANEDZVCMSA-N
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