(17α)-17-Hydroxy-19-Norpregna-1,3,5(10)-Trien-20-Yn-3-Yl N,N-Dimethyl-Beta-Alaninate

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Properties Simple | Detailed

Formula C25H33NO3
IUPAC Name [(8r,9s,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] 3-(dimethylamino)propanoate
Molecular Mass 395.534 g·mol−1
Heat of Formation -337.4 ± 16.7 kJ·mol−1
Dipole Moment 2.18 ± 1.08 D
Volume 460.27 Å 3
Surface Area 381.64 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy 0.24 ± eV
Point Group Symmetry C1
Synonyms
  • 3-dimethylaminopropanoic acid [(8r,9s,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] ester
  • 3-dimethylaminopropionic acid [(8r,9s,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] ester
  • [(8r,9s,13s,14s,17r)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6h-cyclopenta[a]phenanthren-3-yl] 3-dimethylaminopropanoate
  • beta-alanine, n,n-dimethyl-, (17alpha)-17-hydroxy-19-norpregna-1,3,5(10)-trien-20-yn-3-yl ester
  • ethynylestradiol 3-dimethylaminopropionate
CAS Number(s)
  • 60257-22-9
InChIKey FNTKWYIYCGWRSJ-BRPWVORNSA-N
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