(3β,5β,12β)-3,12,14-Trihydroxy-11-Oxobufa-20,22-Dienolide

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Properties Simple | Detailed

Formula C24H32O6
IUPAC Name 5-[(3s,5r,8r,9s,10s,12s,13s,14s,17r)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Molecular Mass 416.507 g·mol−1
Heat of Formation -1119.3 ± 16.7 kJ·mol−1
Dipole Moment 2.70 ± 1.08 D
Volume 487.65 Å 3
Surface Area 365.79 Å 2
HOMO Energy -9.64 ± 0.55 eV
LUMO Energy -0.88 ± eV
Point Group Symmetry C1
Synonyms
  • 5-[(3s,5r,8r,9s,10s,12s,13s,14s,17r)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]-2-pyranone
  • 5-[(3s,5r,8r,9s,10s,12s,13s,14s,17r)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pyran-2-one
  • 5-[(3s,5r,8r,9s,10s,12s,13s,14s,17r)-3,12,14-trihydroxy-11-keto-10,13-dimethyl-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pyran-2-one
  • bufa-20,22-dienolide, 3,12,14-trihydroxy-11-oxo-, (3beta,5beta,12beta)-
CAS Number(s)
  • 17008-65-0
InChIKey SOGONHOGEFLVPE-PUVOGLICSA-N
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