Digoxin

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Properties Simple | Detailed

Formula C41H64O14
IUPAC Name 3-[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-3-[(2r,4s,5s,6r)-5-[(2s,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-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]-2h-furan-5-one
Molecular Mass 780.938 g·mol−1
Heat of Formation -2797.8 ± 16.7 kJ·mol−1
Dipole Moment 14.28 ± 1.08 D
Volume 924.29 Å 3
Surface Area 694.44 Å 2
HOMO Energy -9.64 ± 0.55 eV
LUMO Energy 2.97 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-d-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide
  • 12beta-hydroxydigitoxin
  • 4-[(3s,5r,8r,9s,10s,12r,13s,14s,17r)-3-[(2r,4s,5s,6r)-5-[(2s,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-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)-5-[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-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)-5-[[(2s,4s,5s,6r)-4,5-dihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-4-hydroxy-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
  • bpbio1_000500
  • d00298
  • digoxin (jp15/usp)
  • stock1n-70146
CAS Number(s)
  • 20830-75-5
InChIKey LTMHDMANZUZIPE-PUGKRICDSA-N
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