Clogestone Acetate

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Properties Simple | Detailed

Formula C25H33ClO5
IUPAC Name [(3s,8r,9s,10r,13s,14s,17r)-17-acetoxy-17-acetyl-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 448.980 g·mol−1
Heat of Formation -1042.8 ± 16.7 kJ·mol−1
Dipole Moment 3.21 ± 1.08 D
Volume 532.71 Å 3
Surface Area 420.78 Å 2
HOMO Energy -9.30 ± 0.55 eV
LUMO Energy -0.28 ± eV
Point Group Symmetry C1
Synonyms
  • [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-3-acetyloxy-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(3s,8r,9s,10r,13s,14s,17r)-3-acetoxy-17-acetyl-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
  • [(3s,8r,9s,10r,13s,14s,17r)-3-acetyloxy-6-chloro-17-ethanoyl-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(3s,8r,9s,10r,13s,14s,17r)-3-acetoxy-17-acetyl-6-chloro-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • clogestone acetate (usan)
  • d03549
InChIKey KSCZWFXQKITHSL-OKCNGXCSSA-N
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