| SpectraBase Compound ID | LI8lvC3tR9k |
|---|---|
| InChI | InChI=1S/C27H42O3/c1-16-5-8-24(30-15-16)17(2)25-23(29)14-22-20-7-6-18-13-19(28)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-18,20-22,24-25H,5-15H2,1-4H3/t16-,17?,18?,20?,21?,22?,24?,25?,26?,27?/m1/s1 |
| InChIKey | ZFODHTZMVGITCW-DVAKGAHLSA-N |
| Mol Weight | 414.6 g/mol |
| Molecular Formula | C27H42O3 |
| Exact Mass | 414.313395 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JdXQI81VQFY |
|---|---|
| Name | Cholestan-22(26)-isoepoxy-3,16-dione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.313395209 u |
| Formula | C27H42O3 |
| InChI | InChI=1S/C27H42O3/c1-16-5-8-24(30-15-16)17(2)25-23(29)14-22-20-7-6-18-13-19(28)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-18,20-22,24-25H,5-15H2,1-4H3/t16-,17?,18?,20?,21?,22?,24?,25?,26?,27?/m1/s1 |
| InChIKey | ZFODHTZMVGITCW-DVAKGAHLSA-N |
| Molecular Weight | 414.630 g/mol |
| SMILES | C1(CCC2(C(C1)CCC1C2CCC2(C1CC(C2C(C)C1OC[C@@](CC1)(C)[H])=O)C)C)=O |