Barlerin

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Properties Simple | Detailed

Formula C19H28O12
IUPAC Name methyl (1s,4as,5r,7s,7as)-7-acetoxy-5-hydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[c]pyran-4-carboxylate
Molecular Mass 448.418 g·mol−1
Heat of Formation -2233.4 ± 16.7 kJ·mol−1
Dipole Moment 2.62 ± 1.08 D
Volume 497.38 Å 3
Surface Area 412.22 Å 2
HOMO Energy -9.97 ± 0.55 eV
LUMO Energy -0.38 ± eV
Point Group Symmetry C1
Synonyms
  • (1s,4as,5r,7s,7as)-7-acetoxy-5-hydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid methyl ester
  • (1s,4as,5r,7s,7as)-7-acetoxy-5-hydroxy-7-methyl-1-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid methyl ester
  • cyclopenta(c)pyran-4-carboxylic acid, 7-(acetyloxy)-1-(beta-d-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-hydroxy-7-methyl-, methyl ester, (1s-(1alpha,4aalpha,5alpha,7alpha,7aalpha))-
  • methyl (1s,4as,5r,7s,7as)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylate
CAS Number(s)
  • 57420-46-9
  • 82146-06-3
InChIKey ARFRZOLTIRQFCI-NGQYDJQZSA-N
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