Harpagide 7-Acetyl

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Properties Simple | Detailed

Formula C17H26O11
IUPAC Name [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
Molecular Mass 406.382 g·mol−1
Heat of Formation -2045.6 ± 16.7 kJ·mol−1
Dipole Moment 5.25 ± 1.08 D
Volume 450.0 Å 3
Surface Area 355.74 Å 2
HOMO Energy -9.55 ± 0.55 eV
LUMO Energy 0.69 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
  • [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ethanoate
  • [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
  • acetic acid [(1s,4as,5r,7s,7as)-4a,5-dihydroxy-7-methyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] ester
  • megxp0_000602
InChIKey CAFTUQNGDROXEZ-XBDCZORHSA-N
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