| SpectraBase Compound ID | Fgze1FXL1dF |
|---|---|
| InChI | InChI=1S/C41H51F9O6S2/c1-24-6-10-28(11-7-24)57(51,52)55-27-17-19-37(5)33-18-20-36(4)31(26(3)16-21-38(42,43)39(44,45)40(46,47)41(48,49)50)14-15-32(36)30(33)23-35(34(37)22-27)56-58(53,54)29-12-8-25(2)9-13-29/h6-13,26-27,30-35H,14-23H2,1-5H3/t26-,27-,30?,31-,32?,33?,34+,35+,36-,37-/m0/s1 |
| InChIKey | HHLXDHJCKVSBGK-JJSUIYJVSA-N |
| Mol Weight | 875.0 g/mol |
| Molecular Formula | C41H51F9O6S2 |
| Exact Mass | 874.298335 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2JyerTgAO4c |
|---|---|
| Name | 3Alpha,6alpha-ditosyloxy-24,24,25,25,26,26-hexafluoro-26-trifluoromethyl-27-nor-5beta-cholestane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 874.298335171 u |
| Formula | C41H51F9O6S2 |
| InChI | InChI=1S/C41H51F9O6S2/c1-24-6-10-28(11-7-24)57(51,52)55-27-17-19-37(5)33-18-20-36(4)31(26(3)16-21-38(42,43)39(44,45)40(46,47)41(48,49)50)14-15-32(36)30(33)23-35(34(37)22-27)56-58(53,54)29-12-8-25(2)9-13-29/h6-13,26-27,30-35H,14-23H2,1-5H3/t26-,27-,30?,31-,32?,33?,34+,35+,36-,37-/m0/s1 |
| InChIKey | HHLXDHJCKVSBGK-JJSUIYJVSA-N |
| Molecular Weight | 874.959 g/mol |
| SMILES | C1C[C@]2([C@@](CCC2C2C1[C@@]1(CC[C@@](C[C@@]1([C@@](C2)(OS(=O)(=O)c1ccc(cc1)C)[H])[H])(OS(=O)(=O)c1ccc(cc1)C)[H])C)([C@](CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C)[H])[H])C |