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3-[2,3,5,6-Tetrafluoro-4-trifluoromethyl)phenoxy]pregna-3,5-diene-20-one

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3-[2,3,5,6-Tetrafluoro-4-trifluoromethyl)phenoxy]pregna-3,5-diene-20-one
SpectraBase Compound ID KNlOYrHZrex
InChI InChI=1S/C28H29F7O2/c1-13(36)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)37-25-23(31)21(29)20(28(33,34)35)22(30)24(25)32/h4,12,16-19H,5-11H2,1-3H3/t16-,17+,18-,19-,26-,27+/m0/s1
InChIKey FUDBFPBXEAIQKI-GLPKTCBPSA-N
Mol Weight 530.53 g/mol
Molecular Formula C28H29F7O2
Exact Mass 530.205577 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4b7IHftPeds
Name 3-[2,3,5,6-Tetrafluoro-4-trifluoromethyl)phenoxy]pregna-3,5-diene-20-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 530.205577313 u
Formula C28H29F7O2
InChI InChI=1S/C28H29F7O2/c1-13(36)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)37-25-23(31)21(29)20(28(33,34)35)22(30)24(25)32/h4,12,16-19H,5-11H2,1-3H3/t16-,17+,18-,19-,26-,27+/m0/s1
InChIKey FUDBFPBXEAIQKI-GLPKTCBPSA-N
Molecular Weight 530.527 g/mol
SMILES C1(=C(C(F)=C(C(=C1F)F)OC1=CC2=CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]3([C@]2(CC1)C)[H])C)(C(=O)C)[H])[H])[H])F)C(F)(F)F