(6R,7R)-7-{[(2R)-2-Carboxy-2-(4-Hydroxyphenyl)Acetyl]Amino}-7-Methoxy-3-{[(1-Methyl-1H-Tetrazol-5-Yl)Sulfanyl]Methyl}-8-Oxo-5-Oxa-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C20H20N6O9S
IUPAC Name (6r,7r)-7-[[(2r)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxopropanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 520.473 g·mol−1
Heat of Formation -985.7 ± 16.7 kJ·mol−1
Dipole Moment 0.95 ± 1.08 D
Volume 555.97 Å 3
Surface Area 437.89 Å 2
HOMO Energy -9.48 ± 0.55 eV
LUMO Energy -1.32 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7r)-7-[[(2r)-3-hydroxy-2-(4-hydroxyphenyl)-1,3-dioxopropyl]amino]-7-methoxy-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-3-hydroxy-2-(4-hydroxyphenyl)-3-keto-propanoyl]amino]-8-keto-7-methoxy-3-[[(1-methyltetrazol-5-yl)thio]methyl]-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7r)-7-[[(2r)-3-hydroxy-2-(4-hydroxyphenyl)-3-oxo-propanoyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • bpbio1_000789
InChIKey JWCSIUVGFCSJCK-LIUKBUMOSA-N
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