[2A(2S,3S,4S,6R),3B,5A]-14-Hydroxy-19-Oxo-3,2-[(Tetrahydro-3,4-Dihydroxy-6-Methyl-2H-Pyran-2,3-Diyl)Bis(Oxy)]Card-20(22)-Enolide

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Properties Simple | Detailed

Formula C29H36O9
IUPAC Name [2a(2s,3s,4s,6r),3b,5a]-14-hydroxy-19-oxo-3,2-[(tetrahydro-3,4-dihydroxy-6-methyl-2h-pyran-2,3-diyl)bis(oxy)]card-20(22)-enolide
Molecular Mass 528.591 g·mol−1
Heat of Formation -1683.6 ± 16.7 kJ·mol−1
Dipole Moment 8.77 ± 1.08 D
Volume 614.7 Å 3
Surface Area 467.53 Å 2
HOMO Energy -9.87 ± 0.55 eV
LUMO Energy 2.79 ± eV
Point Group Symmetry C1
Synonyms
  • card-20(22)-enolide, 14-hydroxy-19-oxo-3,2-((tetrahydro-3,4-dihydroxy-6-methyl-2h-pyran-2,3-diyl)bis(oxy))-, (2alpha(2s,4s,6r),3beta,5alpha)-
  • cardenolide
  • pecilocerin a
  • pekilocerin a
CAS Number(s)
  • 1986-70-5
InChIKey OWPWFVVPBYFKBG-NYVHBPEFSA-N
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