(8R,9S,13S,14S,17S)-17-(3-Amino-1-Propyn-1-Yl)-13-Methyl-7,8,9,11,12,13,14,15,16,17-Decahydro-6H-Cyclopenta[A]Phenanthrene-3,17-Diol

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Formula C21H27NO2
IUPAC Name (8r,9s,13s,14s,17s)-17-(3-aminoprop-1-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol
Molecular Mass 325.445 g·mol−1
Heat of Formation -180.0 ± 16.7 kJ·mol−1
Dipole Moment 3.17 ± 1.08 D
Volume 411.86 Å 3
Surface Area 345.92 Å 2
HOMO Energy -8.79 ± 0.55 eV
LUMO Energy 0.21 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s,17s)-17-(3-aminoprop-1-ynyl)-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthrene-3,17-diol
  • 17-(3'-amino-1'-propyn-1'-yl)estradiol
  • estra-1,3,5(10)-triene-3,17-diol, 17-(3-amino-1-propynyl)-, (17beta)-
  • estrynamine
CAS Number(s)
  • 115058-60-1
InChIKey KEJIBDQSDKTWLS-MJCUULBUSA-N
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