(3β)-20-Oxopregn-5-Ene-3,17-Diyl Diacetate

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Properties Simple | Detailed

Formula C25H36O5
IUPAC Name [(3s,8r,9s,10r,13s,14s,17r)-17-acetoxy-17-acetyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 416.550 g·mol−1
Heat of Formation -1101.3 ± 16.7 kJ·mol−1
Dipole Moment 3.33 ± 1.08 D
Volume 517.48 Å 3
Surface Area 409.26 Å 2
HOMO Energy -9.39 ± 0.55 eV
LUMO Energy 0.81 ± eV
Point Group Symmetry C1
Synonyms
  • 3beta,17-dihydroxypregn-5-en-20-one 3,17-di(acetate)
  • [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-3-acetyloxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(3s,8r,9s,10r,13s,14s,17r)-3-acetoxy-17-acetyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(3s,8r,9s,10r,13s,14s,17r)-3-acetyloxy-17-ethanoyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(3s,8r,9s,10r,13s,14s,17r)-3-acetoxy-17-acetyl-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester
InChIKey JLYQTAVPLWZAFP-JNFBOQJPSA-N
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