(3β,5β)-3,5,14-Trihydroxy-19-Oxobufa-20,22-Dienolide

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Formula C24H32O6
IUPAC Name (3s,5s,8r,9s,10s,13r,14s,17r)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
Molecular Mass 416.507 g·mol−1
Heat of Formation -1125.6 ± 16.7 kJ·mol−1
Dipole Moment 5.11 ± 1.08 D
Volume 488.44 Å 3
Surface Area 367.39 Å 2
HOMO Energy -9.56 ± 0.55 eV
LUMO Energy -0.85 ± eV
Point Group Symmetry C1
Synonyms
  • (3s,5s,8r,9s,10s,13r,14s,17r)-3,5,14-trihydroxy-13-methyl-17-(6-oxo-3-pyranyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carboxaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (3s,5s,8r,9s,10s,13r,14s,17r)-3,5,14-trihydroxy-17-(6-ketopyran-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthrene-10-carbaldehyde
InChIKey TVKPTWJPKVSGJB-XHCIOXAKSA-N
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