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3Alpha,6alpha-dihydroxy-24,24,25,26,26,26,27,27,27,28,28-undecafluoro-24-homo-5beta-cholestane

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3Alpha,6alpha-dihydroxy-24,24,25,26,26,26,27,27,27,28,28-undecafluoro-24-homo-5beta-cholestane
SpectraBase Compound ID 13YFr4XOrx
InChI InChI=1S/C28H39F11O2/c1-14(6-11-24(29,30)26(32,33)25(31,27(34,35)36)28(37,38)39)17-4-5-18-16-13-21(41)20-12-15(40)7-9-23(20,3)19(16)8-10-22(17,18)2/h14-21,40-41H,4-13H2,1-3H3/t14-,15-,16?,17-,18?,19?,20+,21+,22-,23-/m0/s1
InChIKey BNHXBWRITASLDH-WJKSLPDISA-N
Mol Weight 616.6 g/mol
Molecular Formula C28H39F11O2
Exact Mass 616.27744 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cr3AyT5EOqA
Name 3Alpha,6alpha-dihydroxy-24,24,25,26,26,26,27,27,27,28,28-undecafluoro-24-homo-5beta-cholestane
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 616.277440287 u
Formula C28H39F11O2
InChI InChI=1S/C28H39F11O2/c1-14(6-11-24(29,30)26(32,33)25(31,27(34,35)36)28(37,38)39)17-4-5-18-16-13-21(41)20-12-15(40)7-9-23(20,3)19(16)8-10-22(17,18)2/h14-21,40-41H,4-13H2,1-3H3/t14-,15-,16?,17-,18?,19?,20+,21+,22-,23-/m0/s1
InChIKey BNHXBWRITASLDH-WJKSLPDISA-N
Molecular Weight 616.600 g/mol
SMILES O[C@@]1(CC2C3CC[C@]([C@@]3(CCC2[C@@]2(CC[C@@](C[C@]12[H])(O)[H])C)C)([C@](CCC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(C)[H])[H])[H]