| SpectraBase Compound ID | 2lpECqF42z4 |
|---|---|
| InChI | InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)25(21)24(29)16-27(22,23)5/h17-19,21-23,25H,6-16H2,1-5H3/t18-,19+,21+,22-,23+,25-,26+,27-/m1/s1 |
| InChIKey | MCEHNLSYTUWKAL-VIEKPESVSA-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 | 5stixOA0J64 |
|---|---|
| Name | Cholestane-3,11-dione, (5.alpha.)- |
| 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)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)25(21)24(29)16-27(22,23)5/h17-19,21-23,25H,6-16H2,1-5H3/t18-,19+,21+,22-,23+,25-,26+,27-/m1/s1 |
| InChIKey | MCEHNLSYTUWKAL-VIEKPESVSA-N |
| Molecular Weight | 400.647 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(C(C2)=O)[H])(CCC(=O)C4)C)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |