(17β)-17-Hydroxyestra-1,3,5(10)-Triene-3,4-Diyl Dibenzoate

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Properties Simple | Detailed

Formula C28H16O5
IUPAC Name [(8r,9s,13s,14s,17s)-3-(benzoyloxy)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] benzoate
Molecular Mass 432.424 g·mol−1
Heat of Formation -665.2 ± 16.7 kJ·mol−1
Dipole Moment 3.55 ± 1.08 D
Volume 597.53 Å 3
Surface Area 457.05 Å 2
HOMO Energy -9.10 ± 0.55 eV
LUMO Energy 2.39 ± eV
Point Group Symmetry C1
Synonyms
  • 4-hedb
  • 4-hydroxyestradiol-3,4-dibenzoate
  • [(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-3-phenylcarbonyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] benzoate
  • benzoic acid [(8r,9s,13s,14s,17s)-17-hydroxy-13-methyl-3-(oxo-phenylmethoxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] ester
  • benzoic acid [(8r,9s,13s,14s,17s)-3-(benzoyloxy)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-yl] ester
  • estra-1,3,5(10)-triene-3,4,17-triol, 3,4-dibenzoate, (17beta)-
CAS Number(s)
  • 79795-26-9
InChIKey QDVOPEJPVDIRMO-IZUDCGBRSA-N
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