Diginorgin

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Properties Simple | Detailed

Formula C36H56O14
IUPAC Name 3-[(3s,5r,8r,9s,10s,13r,14s,16s,17r)-14,16-dihydroxy-3-[(2r,3r,4r,5s,6r)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-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 712.821 g·mol−1
Heat of Formation -2670.3 ± 16.7 kJ·mol−1
Dipole Moment 4.64 ± 1.08 D
Volume 820.14 Å 3
Surface Area 601.21 Å 2
HOMO Energy -10.06 ± 0.55 eV
LUMO Energy -0.42 ± eV
Point Group Symmetry C1
Synonyms
  • 3beta-(6-deoxy-4-o-beta-d-glucopyranosyl-3-o-methyl-beta-d-galactopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide
  • 4-[(3s,5r,8r,9s,10s,13r,14s,16s,17r)-14,16-dihydroxy-3-[(2r,3r,4r,5s,6r)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxy-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,13r,14s,16s,17r)-14,16-dihydroxy-3-[(2r,3r,4r,5s,6r)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-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,13r,14s,16s,17r)-14,16-dihydroxy-3-[(2r,3r,4r,5s,6r)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-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,13r,14s,16s,17r)-14,16-dihydroxy-3-[(2r,3r,4r,5s,6r)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-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,13r,14s,16s,17r)-14,16-dihydroxy-3-[[(2r,3r,4r,5s,6r)-3-hydroxy-4-methoxy-6-methyl-5-[[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]oxy]-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
  • digitalin
CAS Number(s)
  • 752-61-4
InChIKey CKNOLMVLQUPVMU-YMMLYESFSA-N
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