Convallatoxin

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Formula C29H34O10
IUPAC Name (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
Molecular Mass 542.574 g·mol−1
Heat of Formation -1937.1 ± 16.7 kJ·mol−1
Dipole Moment 9.72 ± 1.08 D
Volume 635.85 Å 3
Surface Area 474.69 Å 2
HOMO Energy -9.96 ± 0.55 eV
LUMO Energy 2.80 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-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-13-methyl-17-(5-oxo-2h-furan-3-yl)-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-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-13-methyl-17-(5-oxo-2h-furan-3-yl)-3-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carboxaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-17-(5-keto-2h-furan-3-yl)-13-methyl-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • 3beta-(6-deoxy-alpha-l-mannopyranosyloxy)-5,14-dihydroxy-19-oxo-5beta-card-20(22)-enolide
CAS Number(s)
  • 508-75-8
InChIKey HULMNSIAKWANQO-JQKSAQOKSA-N
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