(17β)-17-(Butyryloxy)Estra-1,3,5(10)-Trien-3-Yl Benzoate

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Properties Simple | Detailed

Formula C29H34O4
IUPAC Name [(8r,9s,13s,14s,17s)-17-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
Molecular Mass 446.578 g·mol−1
Heat of Formation -257.9 ± 16.7 kJ·mol−1
Dipole Moment 1.56 ± 1.08 D
Volume 548.83 Å 3
Surface Area 463.89 Å 2
HOMO Energy -9.11 ± 0.55 eV
LUMO Energy -0.92 ± eV
Point Group Symmetry C1
Synonyms
  • [(8r,9s,13s,14s,17s)-17-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
  • benzoic acid [(8r,9s,13s,14s,17s)-13-methyl-17-(1-oxobutoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester
  • benzoic acid [(8r,9s,13s,14s,17s)-17-butyryloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] ester
  • estra-1,3,5(10)-triene-3,17-diol (17beta)-, 3-benzoate 17-butanoate
  • estra-1,3,5(10)-triene-3,17beta-diol 3-benzoate 17-butyrate
  • estradiol-3-benzoate-17-n-butyrate
CAS Number(s)
  • 63042-18-2
InChIKey MKYFGNOOEKZNPW-ZRJUGLEFSA-N
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