Ptaquiloside

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Properties Simple | Detailed

Formula C20H30O8
IUPAC Name (2r,3ar,7s,7ar)-7-hydroxy-2,5,7-trimethyl-3a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[3,7a-dihydro-2h-indene-6,1'-cyclopropane]-1-one
Molecular Mass 398.447 g·mol−1
Heat of Formation -1454.1 ± 16.7 kJ·mol−1
Dipole Moment 3.20 ± 1.08 D
Volume 471.25 Å 3
Surface Area 371.33 Å 2
HOMO Energy -9.83 ± 0.55 eV
LUMO Energy 0.30 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3ar,7s,7ar)-7-hydroxy-2,5,7-trimethyl-3a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-spiro[3,7a-dihydro-2h-indene-6,1'-cyclopropane]-1-one
  • (2r,3ar,7s,7ar)-7-hydroxy-2,5,7-trimethyl-3a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,7a-dihydro-2h-indene-6,1'-cyclopropane]-1-one
  • (2r,3ar,7s,7ar)-7-hydroxy-2,5,7-trimethyl-3a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[3,7a-dihydro-2h-indene-6,1'-cyclopropane]-1-one
  • (2r,3ar,7s,7ar)-7-hydroxy-2,5,7-trimethyl-3a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-spiro[3,7a-dihydro-2h-indene-6,1'-cyclopropane]-1-one
  • (2r,3ar,7s,7ar)-7-hydroxy-2,5,7-trimethyl-3a-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-1-spiro[3,7a-dihydro-2h-indene-6,1'-cyclopropane]one
InChIKey GPHSJPVUEZFIDE-YVPLJZHISA-N
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