Agnuside

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Formula C22H26O11
IUPAC Name [(1s,4ar,5s,7as)-5-hydroxy-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-oxocyclohexa-2,5-diene-1-carboxylate
Molecular Mass 466.435 g·mol−1
Heat of Formation -1778.6 ± 16.7 kJ·mol−1
Dipole Moment 2.83 ± 1.08 D
Volume 521.66 Å 3
Surface Area 444.16 Å 2
HOMO Energy -9.62 ± 0.55 eV
LUMO Energy 2.33 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hydroxybenzoic acid [(1s,4ar,5s,7as)-5-hydroxy-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl ester
  • 4-hydroxybenzoic acid [(1s,4ar,5s,7as)-5-hydroxy-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl ester
  • [(1s,4ar,5s,7as)-5-hydroxy-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
  • [(1s,4ar,5s,7as)-5-hydroxy-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl 4-hydroxybenzoate
  • acon1_000039
  • megxp0_000767
CAS Number(s)
  • 11027-63-7
InChIKey GLACGTLACKLUJX-QNAXTHAFSA-N
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