(17β)-3-Hydroxyestra-1,3,5(10)-Trien-17-Yl Butyrate

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Properties Simple | Detailed

Formula C22H30O3
IUPAC Name [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
Molecular Mass 342.472 g·mol−1
Heat of Formation -657.7 ± 16.7 kJ·mol−1
Dipole Moment 2.13 ± 1.08 D
Volume 436.13 Å 3
Surface Area 366.26 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy 0.21 ± eV
Point Group Symmetry C1
Synonyms
  • (17beta)-estra-1,3,5(10)-triene-3,17-diol, 17-butanoate
  • [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] butanoate
  • butanoic acid [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • butyric acid [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • estra-1,3,5(10)-triene-3,17beta-diol 17-butyrate
  • estradiol 17-butyrate
  • estradiol, 17-butyrate
CAS Number(s)
  • 18069-79-9
InChIKey XRKFWLKYSYKIKT-KOVVAJLHSA-N
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