| SpectraBase Compound ID | gYa0wKuHro |
|---|---|
| InChI | InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-23,25H,6-16H2,1-5H3/t18-,19-,21-,22+,23+,25+,26+,27-/m1/s1 |
| InChIKey | GLGKHJIHOAQVPU-JCNPAGMSSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C27H44O2 |
| Exact Mass | 400.334131 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | I5y9TtOU7iT |
|---|---|
| Name | 5.alpha.-Cholest-3,7-dione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.334130655 u |
| Formula | C27H44O2 |
| InChI | InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-19,21-23,25H,6-16H2,1-5H3/t18-,19-,21-,22+,23+,25+,26+,27-/m1/s1 |
| InChIKey | GLGKHJIHOAQVPU-JCNPAGMSSA-N |
| Molecular Weight | 400.647 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(C(C[C@@]4([C@@]([C@]3(CC2)[H])(CCC(=O)C4)C)[H])=O)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |