3-(2-Propenyloxy)Estra-1,3,5(10)-Triene-16,17-Dione 16-Oxime

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Formula C21H25NO3
IUPAC Name (8r,9s,13s,14s,16e)-3-allyloxy-16-hydroxyimino-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
Molecular Mass 339.428 g·mol−1
Heat of Formation -245.6 ± 16.7 kJ·mol−1
Dipole Moment 3.20 ± 1.08 D
Volume 416.61 Å 3
Surface Area 358.23 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -0.19 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s,16e)-16-hydroxyimino-13-methyl-3-prop-2-enoxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
  • (8r,9s,13s,14s,16e)-3-allyloxy-16-hydroximino-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
  • (8r,9s,13s,14s,16e)-3-allyloxy-16-hydroxyimino-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CAS Number(s)
  • 60834-45-9
InChIKey YEDFYMKASYROKP-BODGLHNHSA-N
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