3-Methoxyestra-1,3,5(10)-Triene-16α,17Beta-Diol

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Properties Simple | Detailed

Formula C19H26O3
IUPAC Name (8r,9s,13s,14s,16r,17r)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
Molecular Mass 302.408 g·mol−1
Heat of Formation -577.0 ± 16.7 kJ·mol−1
Dipole Moment 2.09 ± 1.08 D
Volume 376.77 Å 3
Surface Area 316.06 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy 0.29 ± eV
Point Group Symmetry C1
Synonyms
  • (16alpha,17beta)-3-methoxyestra-1,3,5(10)-triene-16,17-diol
  • (8r,9s,13s,14s,16r,17r)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
  • 3-methyl-estriol
InChIKey UHQGCIIQUZBJAE-QKDSSNGWSA-N
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