Estra-1,3,5(10)-Triene-3,16,17-Triol, 17-(2-Propenyl)-, (16α,17Beta)-

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Formula C21H28O3
IUPAC Name (8r,9s,13s,14s,16r,17r)-17-allyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,16,17-triol
Molecular Mass 328.445 g·mol−1
Heat of Formation -551.1 ± 16.7 kJ·mol−1
Dipole Moment 2.54 ± 1.08 D
Volume 411.26 Å 3
Surface Area 334.82 Å 2
HOMO Energy -8.93 ± 0.55 eV
LUMO Energy 0.11 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s,16r,17r)-13-methyl-17-prop-2-enyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,16,17-triol
  • (8r,9s,13s,14s,16r,17r)-17-allyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,16,17-triol
  • allylestriol
CAS Number(s)
  • 135089-43-9
  • 26583-08-4
InChIKey KIJLZKRIPBDGFS-YQPXSLGVSA-N
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