6-Chloro-16-Methylene-3,20-Dioxo-19-Norpregna-4,6-Dien-17-Yl Acetate

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Properties Simple | Detailed

Formula C23H27ClO4
IUPAC Name [(8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-13-methyl-16-methylene-3-oxo-2,8,9,10,11,12,14,15-octahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate
Molecular Mass 402.911 g·mol−1
Heat of Formation -684.4 ± 16.7 kJ·mol−1
Dipole Moment 4.44 ± 1.08 D
Volume 473.62 Å 3
Surface Area 375.27 Å 2
HOMO Energy -9.69 ± 0.55 eV
LUMO Energy -0.95 ± eV
Point Group Symmetry C1
Synonyms
  • [(8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-13-methyl-16-methylene-3-oxo-2,8,9,10,11,12,14,15-octahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate
  • [(8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-13-methyl-16-methylidene-3-oxo-2,8,9,10,11,12,14,15-octahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate
  • [(8r,9s,10r,13s,14s,17r)-6-chloro-17-ethanoyl-13-methyl-16-methylidene-3-oxo-2,8,9,10,11,12,14,15-octahydro-1h-cyclopenta[a]phenanthren-17-yl] ethanoate
  • acetic acid [(8r,9s,10r,13s,14s,17r)-17-acetyl-6-chloro-3-keto-13-methyl-16-methylene-2,8,9,10,11,12,14,15-octahydro-1h-cyclopenta[a]phenanthren-17-yl] ester
InChIKey CXBDQJRTWAUYTC-GHFFCTKXSA-N
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