| SpectraBase Compound ID | DhuQ4dsRABu |
|---|---|
| InChI | InChI=1S/C21H24O3/c1-3-21(23)11-9-19-18-6-4-14-12-15(24-13-22)5-7-16(14)17(18)8-10-20(19,21)2/h1,5,7,12-13,17-19,23H,4,6,8-11H2,2H3 |
| InChIKey | PJRWMJBAAOIMHI-UHFFFAOYSA-N |
| Mol Weight | 324.42 g/mol |
| Molecular Formula | C21H24O3 |
| Exact Mass | 324.172545 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 31Y9Aj3Ryyw |
|---|---|
| Name | 17.alpha.-Ethynylestradiol, 3-formate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 324.172544630 u |
| Formula | C21H24O3 |
| InChI | InChI=1S/C21H24O3/c1-3-21(23)11-9-19-18-6-4-14-12-15(24-13-22)5-7-16(14)17(18)8-10-20(19,21)2/h1,5,7,12-13,17-19,23H,4,6,8-11H2,2H3 |
| InChIKey | PJRWMJBAAOIMHI-UHFFFAOYSA-N |
| Molecular Weight | 324.420 g/mol |
| SMILES | C12=C(CCC3C2CCC2(C)C(CCC32)(O)C#C)C=C(C=C1)OC=O |