(6R,7S)-7-{[(5R)-5-Amino-5-Carboxypentanoyl]Amino}-3-({[(2Z)-3-(3,4-Dihydroxyphenyl)-2-Methoxy-2-Propenoyl]Oxy}Methyl)-7-Methoxy-8-Oxo-5-Thia-1-Azabicyclo[4.2.0]Oct-2-Ene-2-Carboxylic Acid

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Properties Simple | Detailed

Formula C25H29N3O12S
IUPAC Name (6r,7s)-7-[[(5r)-5-amino-5-carboxy-pentanoyl]amino]-3-[[(z)-3-(3,4-dihydroxyphenyl)-2-methoxy-prop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular Mass 595.576 g·mol−1
Heat of Formation -1769.4 ± 16.7 kJ·mol−1
Dipole Moment 1.53 ± 1.08 D
Volume 663.2 Å 3
Surface Area 487.97 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -0.82 ± eV
Point Group Symmetry C1
Synonyms
  • (6r,7s)-7-[[(5r)-5-amino-6-hydroxy-1,6-dioxohexyl]amino]-3-[[(z)-3-(3,4-dihydroxyphenyl)-2-methoxy-1-oxoprop-2-enoxy]methyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[(5r)-5-amino-6-hydroxy-6-keto-hexanoyl]amino]-3-[[(z)-3-(3,4-dihydroxyphenyl)-2-methoxy-acryloyl]oxymethyl]-8-keto-7-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[(5r)-5-amino-6-hydroxy-6-oxo-hexanoyl]amino]-3-[[(z)-3-(3,4-dihydroxyphenyl)-2-methoxy-prop-2-enoyl]oxymethyl]-7-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
  • (6r,7s)-7-[[(5r)-5-amino-6-hydroxy-6-oxohexanoyl]amino]-3-[[(z)-3-(3,4-dihydroxyphenyl)-2-methoxyprop-2-enoyl]oxymethyl]-7-methoxy-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-(((3-(3,4-dihydroxyphenyl)-2-methoxy-1-oxo-2-propenyl)oxy)methyl)-7-methoxy-8-oxo-, (6r-(6 alpha,7 alpha,7(r*)))-
  • c 2801x
  • c-2801x
CAS Number(s)
  • 56083-50-2
InChIKey NJZVVAVNQYLLCW-AATDYCFQSA-N
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