| SpectraBase Compound ID | 8hEApiVJF9Z |
|---|---|
| InChI | InChI=1S/C25H40O3/c1-4-5-6-7-23(27)28-18-12-14-24(2)17(16-18)8-9-19-20-10-11-22(26)25(20,3)15-13-21(19)24/h17-21H,4-16H2,1-3H3 |
| InChIKey | SMYVCRCXPSLNDH-UHFFFAOYSA-N |
| Mol Weight | 388.6 g/mol |
| Molecular Formula | C25H40O3 |
| Exact Mass | 388.297745 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9ASzQ0dH35W |
|---|---|
| Name | Etiocholan-3.alpha.-ol-17-one, hexanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 388.297745145 u |
| Formula | C25H40O3 |
| InChI | InChI=1S/C25H40O3/c1-4-5-6-7-23(27)28-18-12-14-24(2)17(16-18)8-9-19-20-10-11-22(26)25(20,3)15-13-21(19)24/h17-21H,4-16H2,1-3H3 |
| InChIKey | SMYVCRCXPSLNDH-UHFFFAOYSA-N |
| Molecular Weight | 388.592 g/mol |
| SMILES | CC12C(C3C(CC2)C2(C(CC3)CC(CC2)OC(CCCCC)=O)C)CCC1=O |