Methyl (6R)-5-Acetamido-6-[(1R,2R)-3-(Benzoylamino)-1,2-Dihydroxypropyl]-3,5-Dideoxy-β-L-Threo-Hex-2-Ulopyranosidonic Acid

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Properties Simple | Detailed

Formula C19H26N2O9
IUPAC Name (2r,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-benzamido-1,2-dihydroxy-propyl]-4-hydroxy-2-methoxy-tetrahydropyran-2-carboxylic acid
Molecular Mass 426.418 g·mol−1
Heat of Formation -1633.0 ± 16.7 kJ·mol−1
Dipole Moment 5.42 ± 1.08 D
Volume 473.35 Å 3
Surface Area 390.48 Å 2
HOMO Energy -9.40 ± 0.55 eV
LUMO Energy -0.22 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,4s,5r,6r)-5-acetamido-6-[(1r,2r)-1,2-dihydroxy-3-(phenylcarbonylamino)propyl]-4-hydroxy-2-methoxy-oxane-2-carboxylic acid
  • (2r,4s,5r,6r)-5-acetamido-6-[(1r,2r)-1,2-dihydroxy-3-[(oxo-phenylmethyl)amino]propyl]-4-hydroxy-2-methoxy-2-tetrahydropyrancarboxylic acid
  • (2r,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-(benzoylamino)-1,2-dihydroxy-propyl]-4-hydroxy-2-methoxy-tetrahydropyran-2-carboxylic acid
  • (2r,4s,5r,6r)-5-acetamido-6-[(1r,2r)-3-(benzoylamino)-1,2-dihydroxypropyl]-4-hydroxy-2-methoxyoxane-2-carboxylic acid
  • bnd
  • me-a-n-benzoyl-amino-9-deoxy-neu5ac
InChIKey ULZLCALWUIQOMB-YRIWUQCMSA-N
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