Adonitoxin

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Properties Simple | Detailed

Formula C29H34O10
IUPAC Name (3s,5r,8r,9s,10r,13r,14s,16s,17r)-10-formyl-16-hydroxy-13-methyl-3-(6-methylene-3,4,5-trioxo-tetrahydropyran-2-id-2-yl)oxy-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-olate
Molecular Mass 542.574 g·mol−1
Heat of Formation -1906.8 ± 16.7 kJ·mol−1
Dipole Moment 10.74 ± 1.08 D
Volume 638.27 Å 3
Surface Area 471.52 Å 2
HOMO Energy -10.05 ± 0.55 eV
LUMO Energy 3.03 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5r,8r,9s,10r,13r,14s,16s,17r)-14,16-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5r,8r,9s,10r,13r,14s,16s,17r)-14,16-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5r,8r,9s,10r,13r,14s,16s,17r)-14,16-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5r,8r,9s,10r,13r,14s,16s,17r)-14,16-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]-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxaldehyde
  • (3s,5r,8r,9s,10r,13r,14s,16s,17r)-14,16-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-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
  • 3beta-(6-deoxy-alpha-l-mannopyranosyloxy)-14,16beta-dihydroxy-19-oxo-5beta-card-20(22)-enolide
CAS Number(s)
  • 17651-61-5
InChIKey ARANEVHRNOGYRH-BBNLJEPRSA-N
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