(16α,17Beta)-16-Hydroxyestra-1,3,5(10)-Triene-3,17-Diyl Dipropanoate

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Properties Simple | Detailed

Formula C24H32O5
IUPAC Name [(8r,9s,13s,14s,16r,17r)-16-hydroxy-13-methyl-17-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] propanoate
Molecular Mass 400.508 g·mol−1
Heat of Formation -1022.9 ± 16.7 kJ·mol−1
Dipole Moment 2.78 ± 1.08 D
Volume 489.51 Å 3
Surface Area 411.88 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy 0.22 ± eV
Point Group Symmetry C1
Synonyms
  • [(8r,9s,13s,14s,16r,17r)-16-hydroxy-13-methyl-3-propanoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] propanoate
  • estriol 3,17-dipropionate
  • propanoic acid [(8r,9s,13s,14s,16r,17r)-16-hydroxy-13-methyl-3-(1-oxopropoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • propionic acid [(8r,9s,13s,14s,16r,17r)-16-hydroxy-13-methyl-3-propionyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
CAS Number(s)
  • 104202-88-2
InChIKey QKLDCEYHDKPVDK-PRIYMHJNSA-N
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