(3β,5β)-3-(2-Bromoacetoxy)-5,14-Dihydroxy-19-Oxocard-20(22)-Enolide

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Properties Simple | Detailed

Formula C24H33BrO7
IUPAC Name [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] formate bromide
Molecular Mass 513.419 g·mol−1
Heat of Formation -1326.9 ± 16.7 kJ·mol−1
Dipole Moment 7.83 ± 1.08 D
Volume 554.17 Å 3
Surface Area 419.06 Å 2
HOMO Energy -10.04 ± 0.55 eV
LUMO Energy 2.39 ± eV
Point Group Symmetry C1
Synonyms
  • 2-bromoacetic acid [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] ester
  • 2-bromoacetic acid [(3s,5s,8r,9s,10s,13r,14s,17r)-10-formyl-5,14-dihydroxy-17-(5-keto-2h-furan-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-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-bromoacetate
  • [(3s,5s,8r,9s,10s,13r,14s,17r)-5,14-dihydroxy-10-methanoyl-13-methyl-17-(5-oxo-2h-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] 2-bromoethanoate
InChIKey HQEHABLFHCPQHP-BWGLVEIYSA-N
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Elements H C Br O