Neriifolin

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Properties Simple | Detailed

Formula C30H46O8
IUPAC Name 3-[(3s,5r,8r,9s,10s,13r,14s,17r)-3-[(2r,3s,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-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 534.681 g·mol−1
Heat of Formation -1598.8 ± 16.7 kJ·mol−1
Dipole Moment 7.22 ± 1.08 D
Volume 643.93 Å 3
Surface Area 485.94 Å 2
HOMO Energy -9.95 ± 0.55 eV
LUMO Energy -0.11 ± eV
Point Group Symmetry C1
Synonyms
  • 3beta-(6-deoxy-3-o-methyl-alpha-l-glucopyranosyloxy)-14-hydroxy-5beta-card-20(22)-enolide
  • 4-[(3s,5r,8r,9s,10s,13r,14s,17r)-3-[(2r,3s,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-oxan-2-yl]oxy-14-hydroxy-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,17r)-3-[(2r,3s,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-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,17r)-3-[(2r,3s,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-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,17r)-3-[[(2r,3s,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyl-2-tetrahydropyranyl]oxy]-14-hydroxy-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
  • digitoxigenin 3-(alpha-l-thevetoside)
CAS Number(s)
  • 466-07-9
InChIKey VPUNMTHWNSJUOG-BAOINKAISA-N
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