(4Bs,7S,8As)-7-[(1R)-1-Hydroxy-2-Propyn-1-Yl]-7-Methyl-4B,5,6,7,8,8A,9,10-Octahydro-2-Phenanthrenol

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Properties Simple | Detailed

Formula C18H22O2
IUPAC Name (4bs,7s,8as)-7-[(1r)-1-hydroxyprop-2-ynyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bh-phenanthren-2-ol
Molecular Mass 270.366 g·mol−1
Heat of Formation -182.0 ± 16.7 kJ·mol−1
Dipole Moment 2.99 ± 1.08 D
Volume 307.3 Å 3
Surface Area 258.42 Å 2
HOMO Energy -8.83 ± 0.55 eV
LUMO Energy 0.17 ± eV
Point Group Symmetry C1
Synonyms
  • (4bs,7s,8as)-7-[(1r)-1-hydroxyprop-2-ynyl]-7-methyl-5,6,8,8a,9,10-hexahydro-4bh-phenanthren-2-ol
  • 14,15-secoestra-1,3,5(10)-trien-15-yne-3,17-diol
  • 14,15-setyd
CAS Number(s)
  • 104849-39-0
InChIKey PGUHDYUGHBUNJJ-MGHWNKPDSA-N
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