Agoniadin

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Properties Simple | Detailed

Formula C21H26O12
IUPAC Name methyl (1s,4as,7r,7as)-4'-[(1s)-1-hydroxyethyl]-5'-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1h-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
Molecular Mass 470.424 g·mol−1
Heat of Formation -1971.2 ± 16.7 kJ·mol−1
Dipole Moment 4.08 ± 1.08 D
Volume 520.81 Å 3
Surface Area 412.53 Å 2
HOMO Energy -10.20 ± 0.55 eV
LUMO Energy 2.24 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,7r,7as)-4'-(1-hydroxyethyl)-5'-keto-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-spiro[4a,7a-dihydro-1h-cyclopenta[d]pyran-7,2'-furan]-4-carboxylic acid methyl ester
  • (1s,4as,7r,7as)-4'-(1-hydroxyethyl)-5'-oxo-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-spiro[4a,7a-dihydro-1h-cyclopenta[d]pyran-7,2'-furan]carboxylic acid methyl ester
  • methyl (1s,4as,7r,7as)-4'-(1-hydroxyethyl)-5'-oxo-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1h-cyclopenta[d]pyran-7,2'-furan]-4-carboxylate
  • plumieride
  • spiro(cyclopenta(c)pyran-7(1h),2'(5'h)-furan)-4-carboxylic acid, 1-(beta-d-glucopyranosyloxy)-4a,7a-dihydro-4-(1-hydroxyethyl)-5'-oxo-, methyl ester, (1s-(1alpha,4aalpha,7alpha(r*),7aalpha))-
CAS Number(s)
  • 511-89-7
InChIKey AOPMSFXOYJXDNJ-IRFSQMTFSA-N
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