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6-[(PENTAFLUOROPHENOXYTHIOCARBONYL)-OXY]-7-ALPHA-PERFLUOROHEXYL-ESTRADIOL-DIACETATE
SpectraBase Compound ID GleJmfvWtdh
InChI InChI=1S/C35H26F18O6S/c1-11(54)56-13-4-5-14-15-8-9-29(3)17(6-7-18(29)57-12(2)55)19(15)20(30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)35(51,52)53)26(16(14)10-13)58-28(60)59-27-24(39)22(37)21(36)23(38)25(27)40/h4-5,10,15,17-20,26H,6-9H2,1-3H3/t15-,17+,18+,19-,20+,26?,29+/m1/s1
InChIKey YAPYJODXZXWETO-CUDQEFLQSA-N
Mol Weight 916.6 g/mol
Molecular Formula C35H26F18O6S
Exact Mass 916.116267 g/mol

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AN85GZzV9Xp
Name 6-[(PENTAFLUOROPHENOXYTHIOCARBONYL)-OXY]-7-ALPHA-PERFLUOROHEXYL-ESTRADIOL-DIACETATE
Compound Number 5
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C35H26F18O6S
InChI InChI=1S/C35H26F18O6S/c1-11(54)56-13-4-5-14-15-8-9-29(3)17(6-7-18(29)57-12(2)55)19(15)20(30(41,42)31(43,44)32(45,46)33(47,48)34(49,50)35(51,52)53)26(16(14)10-13)58-28(60)59-27-24(39)22(37)21(36)23(38)25(27)40/h4-5,10,15,17-20,26H,6-9H2,1-3H3/t15-,17+,18+,19-,20+,26?,29+/m1/s1
InChIKey YAPYJODXZXWETO-CUDQEFLQSA-N
Literature Reference Author J.C.BLAZEJEWSKI,M.P.WILMSHURST,M.D.POPKIN,C.WAKSELMAN,G.LAUR ENT,D.NONCLERCQ,A.CL
Literature Reference Citation BIOORG.MED.CHEM.,11,335(2003)
Literature Reference DOI 10.1016/S0968-0896(02)00457-1
Solvent CDCl3
Source File Reference UWLU38499