17A-Ethynylestra-1,3,5(10)-Triene-3,16A,17B-Triol 3-Cyclopentyl Ether

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Properties Simple | Detailed

Formula C25H32O3
IUPAC Name (8r,9s,13s,14s,16r,17r)-3-(cyclopentoxy)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-16,17-diol
Molecular Mass 380.520 g·mol−1
Heat of Formation -382.2 ± 16.7 kJ·mol−1
Dipole Moment 2.53 ± 1.08 D
Volume 476.6 Å 3
Surface Area 395.65 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy 0.36 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s,16r,17r)-3-(cyclopentoxy)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-16,17-diol
  • (8r,9s,13s,14s,16r,17r)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-16,17-diol
  • 17alpha-ethynylestra-1,3,5(10)-triene-3,16alpha,17beta-triol 3-cyclopentyl ether
  • 19-nor-17-pregna-1,3,5(10)-trien-20-yne-16,17-diol, 3-(cyclopentyloxy)-, (16alpha,17alpha)-
  • 19-norpregna-1,3,5(10)-trien-20-yne-16,17-diol, 3-(cyclopentyloxy)-, (16alpha,17alpha)-
  • 3-(cyclopentyloxy)-17alpha-ethinyl-1,3,5(10)-estratrien-16alpha,17beta-diol
  • 3-(cyclopentyloxy)-19-nor-17alpha-pregna-1,3,5(10)trien-20-in-16alpha,17-diol
  • 3-(cyclopentyloxy)-19-nor-17alpha-pregna-1,3,5(10)trien-20-yne-16alpha,17-diol
  • d05212
  • ly 49825
  • nylestriol
CAS Number(s)
  • 39791-20-3
InChIKey CHZJRGNDJLJLAW-RIQJQHKOSA-N
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