| SpectraBase Compound ID | LxEPJqXOSqb |
|---|---|
| InChI | InChI=1S/C21H26O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-6,9,12,16-18,24H,7-8,10-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 |
| InChIKey | PJERKBARHKFJRD-CEGNMAFCSA-N |
| Mol Weight | 326.44 g/mol |
| Molecular Formula | C21H26O3 |
| Exact Mass | 326.188195 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JB0h0iWKXYn |
|---|---|
| Name | 1,4,6-Pregnatrien-17-ol, 3,20-dione |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 326.188194694 u |
| Formula | C21H26O3 |
| InChI | InChI=1S/C21H26O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4-6,9,12,16-18,24H,7-8,10-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 |
| InChIKey | PJERKBARHKFJRD-CEGNMAFCSA-N |
| Molecular Weight | 326.436 g/mol |
| SMILES | O[C@@]1(CC[C@]2([C@]3([C@@]([C@]4(C=CC(C=C4C=C3)=O)C)(CC[C@]12C)[H])[H])[H])C(=O)C |