(3β)-6-Chloro-3-Hydroxy-20-Oxopregna-4,6-Dien-17-Yl Acetate

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Properties Simple | Detailed

Formula C23H31ClO4
IUPAC Name [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 406.943 g·mol−1
Heat of Formation -840.1 ± 16.7 kJ·mol−1
Dipole Moment 6.12 ± 1.08 D
Volume 485.3 Å 3
Surface Area 378.56 Å 2
HOMO Energy -9.22 ± 0.55 eV
LUMO Energy -0.16 ± eV
Point Group Symmetry C1
Synonyms
  • 17-acetoxy-6-chloro-3-hydroxypregna-4,6-dien-20-one
  • 6-chlor-6-dehydro-17-hydroxyprogesteron acetat
  • [(3s,8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-3-hydroxy-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)-6-chloro-17-ethanoyl-3-hydroxy-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)-17-acetyl-6-chloro-3-hydroxy-10,13-dimethyl-1,2,3,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • chlormadinol acetate
  • cmla
  • ici 39575
  • pregna-4,6-dien-20-one, 17-(acetyloxy)-6-chloro-3-hydroxy-, (3beta)-
CAS Number(s)
  • 3114-44-1
InChIKey QQEHDZXXCDSAFE-JBSAMAPISA-N
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Elements H C O Cl