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

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Properties Simple | Detailed

Formula C28H40O3
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] 2-cyclooctylacetate
Molecular Mass 424.615 g·mol−1
Heat of Formation -719.0 ± 16.7 kJ·mol−1
Dipole Moment 2.05 ± 1.08 D
Volume 545.83 Å 3
Surface Area 427.24 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy 0.21 ± eV
Point Group Symmetry C1
Synonyms
  • 17-estradiol cyclooctyl acetate
  • 2-cyclooctylacetic 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
  • [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-cyclooctylacetate
  • [(8r,9s,13s,14s,17s)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-cyclooctylethanoate
  • estra-1,3,5(10)-triene-3,17beta-diol 17-(cyclooctaneacetate)
CAS Number(s)
  • 66791-46-6
InChIKey CZCGBAHDFURTGU-VMBLQBCYSA-N
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