(3β,5β,14Alpha)-3-(β-D-Glucopyranosyloxy)Card-20(22)-Enolide

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Properties Simple | Detailed

Formula C29H44O8
IUPAC Name 3-[(3s,5r,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2h-furan-5-one
Molecular Mass 520.655 g·mol−1
Heat of Formation -1583.2 ± 16.7 kJ·mol−1
Dipole Moment 6.13 ± 1.08 D
Volume 630.1 Å 3
Surface Area 479.54 Å 2
HOMO Energy -10.25 ± 0.55 eV
LUMO Energy -0.35 ± eV
Point Group Symmetry C1
Synonyms
  • 14-dehydroxy-3-glucodigitoxigenin
  • 4-[(3s,5r,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(3s,5r,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(3s,5r,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • 4-[(3s,5r,8r,9s,10s,13s,14s,17s)-10,13-dimethyl-3-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-5h-furan-2-one
  • card-20(22)-enolide, 3-(beta-d-glucopyranosyloxy)-, (3beta,5beta)-
  • dig-3
CAS Number(s)
  • 102492-19-3
InChIKey ZHVOBYWXERUHMN-KVJKMEBSSA-N
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