2-{2,6-Dihydroxy-4-[({(3R,4R)-3-[(4-Hydroxybenzoyl)Amino]-4-Azepanyl}Oxy)Carbonyl]Benzoyl}-3-Hydroxybenzoic Acid

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Formula C28H26N2O10
IUPAC Name 2-[2,6-dihydroxy-4-[(3r,4r)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonyl-benzoyl]-3-hydroxy-benzoic acid
Molecular Mass 550.513 g·mol−1
Heat of Formation -1533.1 ± 16.7 kJ·mol−1
Dipole Moment 7.39 ± 1.08 D
Volume 606.48 Å 3
Surface Area 459.26 Å 2
HOMO Energy -9.23 ± 0.55 eV
LUMO Energy -1.01 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[2,6-dihydroxy-4-[(3r,4r)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonyl-benzoyl]-3-hydroxy-benzoic acid
  • 2-[2,6-dihydroxy-4-[(3r,4r)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid
  • 2-[2,6-dihydroxy-4-[(3r,4r)-3-[(4-hydroxyphenyl)carbonylamino]azepan-4-yl]oxycarbonyl-phenyl]carbonyl-3-hydroxy-benzoic acid
  • 2-[[2,6-dihydroxy-4-[[(3r,4r)-3-[[(4-hydroxyphenyl)-oxomethyl]amino]-4-azepanyl]oxy-oxomethyl]phenyl]-oxomethyl]-3-hydroxybenzoic acid
  • acon0_001438
  • ba1
  • balanol
  • megxm0_000504
InChIKey XYUFCXJZFZPEJD-XMSQKQJNSA-N
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