(3β,5β)-3-{[2,6-Dideoxy-4-O-(β-D-Glucopyranosyl)-β-D-Xylo-Hexopyranosyl]Oxy}-5,14-Dihydroxy-19-Oxocard-20(22)-Enolide

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Properties Simple | Detailed

Formula C35H34O14
IUPAC Name (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[(2r,4s,5r,6r)-4-hydroxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
Molecular Mass 678.636 g·mol−1
Heat of Formation -2653.2 ± 16.7 kJ·mol−1
Dipole Moment 8.10 ± 1.08 D
Volume 803.44 Å 3
Surface Area 597.44 Å 2
HOMO Energy -9.81 ± 0.55 eV
LUMO Energy -0.21 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta,5beta)-3-((2,6-dideoxy-4 o-beta-d -glucopyranosyl-beta-d -xylo-hexopyranosyl)oxy)-5,14-dihydroxy-1 9-oxocard-20(22)-enolide
  • (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[(2r,4s,5r,6r)-4-hydroxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[(2r,4s,5r,6r)-4-hydroxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[(2r,4s,5r,6r)-4-hydroxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-17-(5-keto-2h-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-3-[[(2r,4s,5r,6r)-4-hydroxy-6-methyl-5-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carboxaldehyde
CAS Number(s)
  • 13289-20-8
InChIKey KQBVSIZPUWODNU-ZJJDAITPSA-N
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