(4Bs,7S,8As)-7-[(1R)-1-Hydroxy(2,3-~13~C_2_)-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 272.351 g·mol−1
Heat of Formation -182.4 ± 16.7 kJ·mol−1
Dipole Moment 1.93 ± 1.08 D
Volume 343.76 Å 3
Surface Area 294.23 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy 3.20 ± eV
Point Group Symmetry C1
Synonyms
  • 14,15-setyo
  • 2-phenanthrenemethanol, alpha-(ethynyl-13-c2)-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-, (2s-(2alpha(s*),4aalpha,10abeta))-
  • 3-hydroxy-14,15-secoestra-1,3,5(10)-trien-15-yn-17-one
CAS Number(s)
  • 117144-19-1
InChIKey PGUHDYUGHBUNJJ-UWLLGFRQSA-N
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