| SpectraBase Compound ID | A7kcPch8kOP |
|---|---|
| InChI | InChI=1S/C26H32O3/c1-4-5-16-25(2)21-15-17-26(3)20(19(21)11-13-22(25)27)12-14-23(26)29-24(28)18-9-7-6-8-10-18/h1,6-10,19-21,23H,5,11-17H2,2-3H3/t19-,20-,21-,23-,25+,26-/m0/s1 |
| InChIKey | UPVGLFUHNVHUAA-JYAKILMVSA-N |
| Mol Weight | 392.5 g/mol |
| Molecular Formula | C26H32O3 |
| Exact Mass | 392.235145 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8bqCrX48n9i |
|---|---|
| Name | 17-.beta.-Hydroxy-4,5-secoandrost-3-yn-5-one benzoate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 392.235144887 u |
| Formula | C26H32O3 |
| InChI | InChI=1S/C26H32O3/c1-4-5-16-25(2)21-15-17-26(3)20(19(21)11-13-22(25)27)12-14-23(26)29-24(28)18-9-7-6-8-10-18/h1,6-10,19-21,23H,5,11-17H2,2-3H3/t19-,20-,21-,23-,25+,26-/m0/s1 |
| InChIKey | UPVGLFUHNVHUAA-JYAKILMVSA-N |
| Molecular Weight | 392.539 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC([C@@]([C@]3(CC2)[H])(CCC#C)C)=O)[H])(CC[C@@]1(OC(=O)C=1C=CC=CC1)[H])[H])C |