(16α,17Beta)-16-Hydroxyestra-1,3,5(10)-Triene-3,17-Diyl Dihexanoate

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Properties Simple | Detailed

Formula C27H11O5
IUPAC Name [(8r,9s,13s,14s,16r,17r)-3-hexanoyloxy-16-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hexanoate
Molecular Mass 415.373 g·mol−1
Heat of Formation -1139.5 ± 16.7 kJ·mol−1
Dipole Moment 2.70 ± 1.08 D
Volume 620.03 Å 3
Surface Area 534.74 Å 2
HOMO Energy -8.96 ± 0.55 eV
LUMO Energy -0.01 ± eV
Point Group Symmetry C1
Synonyms
  • estriol 3,17-dihexanoate
  • hexanoic acid [(8r,9s,13s,14s,16r,17r)-16-hydroxy-13-methyl-3-(1-oxohexoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
  • hexanoic acid [(8r,9s,13s,14s,16r,17r)-3-caproyloxy-16-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] ester
CAS Number(s)
  • 104202-96-2
InChIKey ZOVABFBGAYSQTL-AECPDVIXSA-N
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