| SpectraBase Compound ID | 1HySdbYJkNf |
|---|---|
| InChI | InChI=1S/C28H38O5S/c1-18-5-8-22(9-6-18)34(30,31)33-26-12-11-24-23-10-7-20-17-21(32-19(2)29)13-15-27(20,3)25(23)14-16-28(24,26)4/h5-9,21,23-26H,10-17H2,1-4H3/t21-,23-,24-,25-,26-,27-,28-/m0/s1 |
| InChIKey | VHSUWQHYYVDVEW-YFJYPRTLSA-N |
| Mol Weight | 486.7 g/mol |
| Molecular Formula | C28H38O5S |
| Exact Mass | 486.243995 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7AJCE9WmvC9 |
|---|---|
| Name | 5-Androsten-3beta,17BETA-diol 3-acetate,17-p-toluenesulfonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 486.243995493 u |
| Formula | C28H38O5S |
| InChI | InChI=1S/C28H38O5S/c1-18-5-8-22(9-6-18)34(30,31)33-26-12-11-24-23-10-7-20-17-21(32-19(2)29)13-15-27(20,3)25(23)14-16-28(24,26)4/h5-9,21,23-26H,10-17H2,1-4H3/t21-,23-,24-,25-,26-,27-,28-/m0/s1 |
| InChIKey | VHSUWQHYYVDVEW-YFJYPRTLSA-N |
| Molecular Weight | 486.667 g/mol |
| SMILES | C1C[C@]2(C(C[C@]1(OC(C)=O)[H])=CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2(OS(=O)(=O)C=1C=CC(=CC1)C)[H])[H])C)[H])[H])C |