| SpectraBase Compound ID | 7mROnuL71HB |
|---|---|
| InChI | InChI=1S/C29H46OS2/c1-20(19-30)6-5-7-21(2)24-10-11-25-23-9-8-22-18-29(31-16-17-32-29)15-14-27(22,3)26(23)12-13-28(24,25)4/h18-21,23-26H,5-17H2,1-4H3/t20?,21-,23+,24-,25+,26+,27+,28-/m1/s1 |
| InChIKey | CZCODQRISATNKL-MLAYTWGYSA-N |
| Mol Weight | 474.8 g/mol |
| Molecular Formula | C29H46OS2 |
| Exact Mass | 474.299008 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Gds9rtWyF3i |
|---|---|
| Name | (25.xi.)-Cholest-4-en-3,26-dione 3-(ethylene thioketal) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 474.299008448 u |
| Formula | C29H46OS2 |
| InChI | InChI=1S/C29H46OS2/c1-20(19-30)6-5-7-21(2)24-10-11-25-23-9-8-22-18-29(31-16-17-32-29)15-14-27(22,3)26(23)12-13-28(24,25)4/h18-21,23-26H,5-17H2,1-4H3/t20?,21-,23+,24-,25+,26+,27+,28-/m1/s1 |
| InChIKey | CZCODQRISATNKL-MLAYTWGYSA-N |
| Molecular Weight | 474.806 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC=4[C@@]([C@]3(CC2)[H])(CCC2(SCCS2)C4)C)[H])(CC[C@@]1([C@@](CCCC(C=O)C)(C)[H])[H])[H])C |