| SpectraBase Compound ID | 8qxG86muIfX |
|---|---|
| InChI | InChI=1S/C26H36O3/c1-3-4-5-6-7-8-25(28)29-19-10-12-20-18(17-19)9-11-22-21(20)15-16-26(2)23(22)13-14-24(26)27/h10,12,17,21-23H,3-9,11,13-16H2,1-2H3 |
| InChIKey | QWDKZLPKJDGSQR-UHFFFAOYSA-N |
| Mol Weight | 396.6 g/mol |
| Molecular Formula | C26H36O3 |
| Exact Mass | 396.266445 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5E3fygtq9ML |
|---|---|
| Name | Estrone, octanoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 396.266445016 u |
| Formula | C26H36O3 |
| InChI | InChI=1S/C26H36O3/c1-3-4-5-6-7-8-25(28)29-19-10-12-20-18(17-19)9-11-22-21(20)15-16-26(2)23(22)13-14-24(26)27/h10,12,17,21-23H,3-9,11,13-16H2,1-2H3 |
| InChIKey | QWDKZLPKJDGSQR-UHFFFAOYSA-N |
| Molecular Weight | 396.571 g/mol |
| SMILES | CC12C(C3CCC=4C(C3CC1)=CC=C(C4)OC(CCCCCCC)=O)CCC2=O |