3β-((2,6-Dideoxy-4-O-(2,6-Dideoxy-β-D -Ribo-Hexopyranosyl)-β-D -Ribo-Hexopyranosyl)Oxy)-12β,14-Dihydroxy-5β-Card-20(22)-Enolide

Molecule SVG Image

Properties Simple | Detailed

Formula C35H44O11
IUPAC Name 3-[[(3s,5r,8r,9s,10s,12r,13s,14s,17s)-12,14-dihydroxy-10,13-dimethyl-17-(3-oxidoprop-2-ynyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3-[1-[(6-methylene-4,5-dioxo-3h-pyran-3-id-2-yl)oxymethyl]vinyloxy]prop-1-yn-1-olate; methanone
Molecular Mass 640.717 g·mol−1
Heat of Formation -2201.9 ± 16.7 kJ·mol−1
Dipole Moment 13.50 ± 1.08 D
Volume 773.4 Å 3
Surface Area 578.68 Å 2
HOMO Energy -9.78 ± 0.55 eV
LUMO Energy 0.06 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta,5beta,12beta)-3-((2,6-dideoxy-4-o-(2,6-dideoxy-beta-d-ribo-hexopyranosyl)-beta-d-ribo-hexopyranosyl)oxy)-12,14-dihydroxycard-20(22)-enolide
  • 4-[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-3-[(2r,4s,5s,6r)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyl-oxan-2-yl]oxy-4-hydroxy-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)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-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)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-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)-5-[[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-hydroxy-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
  • digoxigenin-bis(digitoxoside)
CAS Number(s)
  • 5297-05-2
InChIKey NTSBMKIZRSBFTA-AIDOXSFESA-N
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