3B,5,14-Trihydroxy-19-Oxo-5B-Bufa-20,22-Dienolide 3-(3-Methylcrotonate)

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Properties Simple | Detailed

Formula C29H38O7
IUPAC Name [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
Molecular Mass 498.608 g·mol−1
Heat of Formation -1307.4 ± 16.7 kJ·mol−1
Dipole Moment 6.27 ± 1.08 D
Volume 591.7 Å 3
Surface Area 455.95 Å 2
HOMO Energy -9.50 ± 0.55 eV
LUMO Energy -0.79 ± eV
Point Group Symmetry C1
Synonyms
  • 3-methylbut-2-enoic acid [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxo-3-pyranyl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • 3-methylbut-2-enoic acid [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-17-(6-ketopyran-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
  • [(3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-10-methanoyl-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 3-methylbut-2-enoate
  • d-12316
InChIKey RIOSSPWEPWYRLD-SBQWKNPYSA-N
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