| SpectraBase Compound ID | Dd6Dma1r6AA |
|---|---|
| InChI | InChI=1S/C26H36O3S/c1-25-13-12-19-17(18(25)10-11-24(25)28)9-8-16-14-23(20(27)15-26(16,19)2)30-22-7-5-4-6-21(22)29-3/h4-7,16-20,23,27H,8-15H2,1-3H3/t16?,17-,18-,19-,20-,23-,25-,26-/m0/s1 |
| InChIKey | YUHHMGWRLMSDPV-XPYHSUGGSA-N |
| Mol Weight | 428.6 g/mol |
| Molecular Formula | C26H36O3S |
| Exact Mass | 428.238516 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JyVyWuiG60C |
|---|---|
| Name | 2.beta.-Hydroxy-3.alpha.-(2'-methoxyphenyl)thioandrostan-17-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 428.238516190 u |
| Formula | C26H36O3S |
| InChI | InChI=1S/C26H36O3S/c1-25-13-12-19-17(18(25)10-11-24(25)28)9-8-16-14-23(20(27)15-26(16,19)2)30-22-7-5-4-6-21(22)29-3/h4-7,16-20,23,27H,8-15H2,1-3H3/t16?,17-,18-,19-,20-,23-,25-,26-/m0/s1 |
| InChIKey | YUHHMGWRLMSDPV-XPYHSUGGSA-N |
| Molecular Weight | 428.631 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CCC([C@]4(CC3)C)=O)[H])([H])CCC2C[C@](SC=2C(OC)=CC=CC2)([C@](C1)(O)[H])[H])[H])C |