(16α,17Beta)-2,4-Dinitroestra-1(10),2,4-Triene-3,16,17-Triol

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Formula C18H22N2O7
IUPAC Name (8r,9s,13s,14s,16r,17r)-13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
Molecular Mass 378.376 g·mol−1
Heat of Formation -626.9 ± 16.7 kJ·mol−1
Dipole Moment 5.72 ± 1.08 D
Volume 414.75 Å 3
Surface Area 343.62 Å 2
HOMO Energy -10.14 ± 0.55 eV
LUMO Energy 1.13 ± eV
Point Group Symmetry C1
Synonyms
  • (8r,9s,13s,14s,16r,17r)-13-methyl-2,4-dinitro-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
  • 2,4-dinitroestriol
  • estra-1,3,5(10)-triene-3,16,17-triol, 2,4-dinitro-, (16alpha,17beta)-
CAS Number(s)
  • 84605-03-8
InChIKey LBVHZIPPKRHSGT-LMBULWBFSA-N
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