Digoxigenin Monodigitoxoside

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Properties Simple | Detailed

Formula C29H44O8
IUPAC Name 3-[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-3-[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one
Molecular Mass 520.655 g·mol−1
Heat of Formation -1615.9 ± 16.7 kJ·mol−1
Dipole Moment 7.72 ± 1.08 D
Volume 623.57 Å 3
Surface Area 475.19 Å 2
HOMO Energy -9.96 ± 0.55 eV
LUMO Energy 2.77 ± eV
Point Group Symmetry C1
Synonyms
  • 4-[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-3-[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyl-oxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-3-[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-3-[[(2r,4s,5s,6r)-4,5-dihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • card-20(22)-enolide, 3-((2,6-dideoxy-beta-d-ribo-hexopyranosyl)oxy)-12,14-dihydroxy-, (3beta,5beta,12beta)-
  • dgx
  • digoxigenin-mono(digitoxoside)
  • digoxigeninmonodigitoxoside
CAS Number(s)
  • 100634-15-9
  • 33568-94-4
  • 5352-63-6
InChIKey JFSXBMIFXZFKHD-ZDDLGXCGSA-N
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