(17β)-17-Hydroxyestra-1(10),2,4-Triene-2,3-Diyl Dibenzoate

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Properties Simple | Detailed

Formula C30H12O5
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-2-yl] benzoate
Molecular Mass 452.413 g·mol−1
Heat of Formation -661.9 ± 16.7 kJ·mol−1
Dipole Moment 2.28 ± 1.08 D
Volume 595.97 Å 3
Surface Area 461.72 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy 2.40 ± eV
Point Group Symmetry C1
Synonyms
  • 2-hedb
  • 2-hydroxyestradiol-2,3-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-2-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-2-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-2-yl] ester
  • estra-1,3,5(10)-triene-2,3,17-triol, 2,3-dibenzoate, (17beta)-
CAS Number(s)
  • 79787-03-4
InChIKey NOVIXZLQPTUFMC-VAXYPKBCSA-N
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