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

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Formula C18H27N3O6S2
IUPAC Name (4r,5s,6s)-6-[(1r)-1-hydroxyethyl]-3-[(3s,5s)-5-[(e)-3-(methanesulfonamido)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Molecular Mass 445.553 g·mol−1
Heat of Formation -839.6 ± 16.7 kJ·mol−1
Dipole Moment 3.94 ± 1.08 D
Volume 515.19 Å 3
Surface Area 440.52 Å 2
HOMO Energy -8.80 ± 0.55 eV
LUMO Energy -0.74 ± eV
Point Group Symmetry C1
Synonyms
  • (4r,5s,6s)-6-(1-hydroxyethyl)-3-[(3s,5s)-5-[(e)-3-methanesulfonamidoprop-1-enyl]pyrrolidin-3-yl]sulfanyl-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-6-(1-hydroxyethyl)-3-[[(3s,5s)-5-[(e)-3-methanesulfonamidoprop-1-enyl]-3-pyrrolidinyl]thio]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-6-(1-hydroxyethyl)-4-methyl-3-[(3s,5s)-5-[(e)-3-(methylsulfonylamino)prop-1-enyl]pyrrolidin-3-yl]sulfanyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • (4r,5s,6s)-6-(1-hydroxyethyl)-7-keto-3-[[(3s,5s)-5-[(e)-3-methanesulfonamidoprop-1-enyl]pyrrolidin-3-yl]thio]-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
  • da-1131
InChIKey UXCCOLVNQUBDAJ-ZNVWNNIESA-N
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