(2R,3S,6S,7R,8R)-3-[(3-Formamido-2-Hydroxybenzoyl)Amino]-8-Heptyl-2,6-Dimethyl-4,9-Dioxo-1,5-Dioxonan-7-Yl (2R)-2-Methylbutanoate

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Properties Simple | Detailed

Formula C29H42N2O9
IUPAC Name [(2r,3s,6s,7r,8r)-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2r)-2-methylbutanoate
Molecular Mass 562.652 g·mol−1
Heat of Formation -1739.4 ± 16.7 kJ·mol−1
Dipole Moment 4.78 ± 1.08 D
Volume 680.59 Å 3
Surface Area 560.39 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -0.69 ± eV
Point Group Symmetry C1
Synonyms
  • (2r)-2-methylbutanoic acid [(2r,3s,6s,7r,8r)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] ester
  • (2r)-2-methylbutyric acid [(2r,3s,6s,7r,8r)-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-heptyl-4,9-diketo-2,6-dimethyl-1,5-dioxonan-7-yl] ester
  • 2-methyl-butyric acid 3-(3-formylamino-2-hydroxy-benzoylamino)-8-heptyl-2,6-dimethyl-4,9-dioxo-[1,5]dioxonan-7-yl ester
  • [(2r,3s,6s,7r,8r)-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2r)-2-methylbutanoate
  • [(2r,3s,6s,7r,8r)-3-[(3-formamido-2-hydroxy-phenyl)carbonylamino]-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2r)-2-methylbutanoate
  • [(2r,3s,6s,7r,8r)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-heptyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] (2r)-2-methylbutanoate
InChIKey BSSBWOQOFMLGAF-GMRPKDQWSA-N
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