| SpectraBase Compound ID | AmMMiGGG4lG |
|---|---|
| InChI | InChI=1S/C29H40F12O2/c1-14(6-11-25(32,33)27(36,37)29(40,41)28(38,39)26(34,35)22(30)31)17-4-5-18-16-13-21(43)20-12-15(42)7-9-24(20,3)19(16)8-10-23(17,18)2/h14-22,42-43H,4-13H2,1-3H3/t14-,15-,16?,17-,18?,19?,20+,21+,23-,24-/m0/s1 |
| InChIKey | FRXAFOLMHHXZAB-VEFWSTNPSA-N |
| Mol Weight | 648.6 g/mol |
| Molecular Formula | C29H40F12O2 |
| Exact Mass | 648.283668 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FbqL1NRfEx1 |
|---|---|
| Name | 3Alpha,6alpha-dihydroxy-24,24,25,25,26,26-hexafluoro-26-(3'-hydrohexafluoropropyl)-27-nor-5beta-cholestane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 648.283668482 u |
| Formula | C29H40F12O2 |
| InChI | InChI=1S/C29H40F12O2/c1-14(6-11-25(32,33)27(36,37)29(40,41)28(38,39)26(34,35)22(30)31)17-4-5-18-16-13-21(43)20-12-15(42)7-9-24(20,3)19(16)8-10-23(17,18)2/h14-22,42-43H,4-13H2,1-3H3/t14-,15-,16?,17-,18?,19?,20+,21+,23-,24-/m0/s1 |
| InChIKey | FRXAFOLMHHXZAB-VEFWSTNPSA-N |
| Molecular Weight | 648.618 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(F)(F)C(F)(F)C(C(F)F)(F)F)(F)F)(F)F)(C)[H])[H])[H] |