(13α,14Beta)-17-Oxoestra-1,3,5(10)-Trien-3-Yl Acetate

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Properties Simple | Detailed

Formula C20H24O3
IUPAC Name [(8r,9s,13r,14r)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] acetate
Molecular Mass 312.403 g·mol−1
Heat of Formation -529.6 ± 16.7 kJ·mol−1
Dipole Moment 4.75 ± 1.08 D
Volume 379.98 Å 3
Surface Area 326.29 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy 0.15 ± eV
Point Group Symmetry C1
Synonyms
  • 17-oxoestra-1,3,5(10)-trien-3-yl acetate
  • 3-acetoxy-17-oxo-estra-1,3,5(10)-triene
  • [(8r,9s,13r,14r)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] acetate
  • [(8r,9s,13r,14r)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] ethanoate
  • acetic acid 13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6h-cyclopenta[a]phenanthren-3-yl ester
  • acetic acid [(8r,9s,13r,14r)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] ester
  • acetic acid [(8r,9s,13r,14r)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] ester
  • puboestrene
CAS Number(s)
  • 901-93-9
InChIKey KDPQTPZDVJHMET-SOAMZJECSA-N
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