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Pregna-3,5-dien-20-one, 3,21-dihydroxy-, bis(heptafluorobutyrate)

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Pregna-3,5-dien-20-one, 3,21-dihydroxy-, bis(heptafluorobutyrate)
SpectraBase Compound ID 4uZUEh2h3rK
InChI InChI=1S/C29H28F14O5/c1-22-9-7-14(48-21(46)25(32,33)27(36,37)29(41,42)43)11-13(22)3-4-15-16-5-6-18(23(16,2)10-8-17(15)22)19(44)12-47-20(45)24(30,31)26(34,35)28(38,39)40/h3,11,15-18H,4-10,12H2,1-2H3
InChIKey LSDDPARCFYXVBU-UHFFFAOYSA-N
Mol Weight 722.52 g/mol
Molecular Formula C29H28F14O5
Exact Mass 722.171318 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID E8RK09BOGHR
Name Pregna-3,5-dien-20-one, 3,21-dihydroxy-, bis(heptafluorobutyrate)
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 722.171318279 u
Formula C29H28F14O5
InChI InChI=1S/C29H28F14O5/c1-22-9-7-14(48-21(46)25(32,33)27(36,37)29(41,42)43)11-13(22)3-4-15-16-5-6-18(23(16,2)10-8-17(15)22)19(44)12-47-20(45)24(30,31)26(34,35)28(38,39)40/h3,11,15-18H,4-10,12H2,1-2H3
InChIKey LSDDPARCFYXVBU-UHFFFAOYSA-N
Molecular Weight 722.516 g/mol
SMILES C[C@]12[C@]([C@]3([C@](CC2)([C@]2(C)C(=CC3)C=C(CC2)OC(C(C(C(F)(F)F)(F)F)(F)F)=O)[H])[H])(CC[C@@]1(C(COC(C(C(C(F)(F)F)(F)F)(F)F)=O)=O)[H])[H]