6β-Acetoxy-3β,8β,12β,14β-Tetrahydroxybufa-4,20,22-Trienolide

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Properties Simple | Detailed

Formula C26H34O8
IUPAC Name [(3s,6r,8s,9r,10r,12r,13s,14r,17r)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(2-oxo-3h-pyran-3-id-5-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] acetate
Molecular Mass 474.543 g·mol−1
Heat of Formation -291.8 ± 16.7 kJ·mol−1
Dipole Moment 9.14 ± 1.08 D
Volume 541.87 Å 3
Surface Area 408.11 Å 2
HOMO Energy -6.08 ± 0.55 eV
LUMO Energy -4.51 ± eV
Point Group Symmetry C1
Synonyms
  • (3beta,6beta,12beta)-6-(acetyloxy)-3,8,12,14-tetrahydroxybufa-4,20,22-trienolide
  • 12beta-hydroxyscillirosidin
  • [(3s,6r,8s,9r,10r,12r,13s,14r,17r)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] acetate
  • [(3s,6r,8s,9r,10r,12r,13s,14r,17r)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] ethanoate
  • acetic acid 3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxo-6h-pyran-3-yl)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-6-yl ester
  • acetic acid [(3s,6r,8s,9r,10r,12r,13s,14r,17r)-3,8,12,14-tetrahydroxy-10,13-dimethyl-17-(6-oxo-3-pyranyl)-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] ester
  • acetic acid [(3s,6r,8s,9r,10r,12r,13s,14r,17r)-3,8,12,14-tetrahydroxy-17-(6-ketopyran-3-yl)-10,13-dimethyl-2,3,6,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-yl] ester
  • bufa-4,20,22-trienolide, 6-(acetyloxy)-3,8,12,14-tetrahydroxy-, (3beta,6beta,12beta)-
InChIKey VISZQEIOBOOGPB-XCLWKKTASA-N
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