| SpectraBase Compound ID | 5QnvuGrwHC2 |
|---|---|
| InChI | InChI=1S/C29H36O2S/c1-28-14-13-24-22(23(28)11-12-27(28)31)10-8-20-16-26(25(30)17-29(20,24)2)32-21-9-7-18-5-3-4-6-19(18)15-21/h3-7,9,15,20,22-26,30H,8,10-14,16-17H2,1-2H3/t20?,22-,23-,24-,25-,26-,28-,29-/m0/s1 |
| InChIKey | PYXOWJFXBZKSFQ-BUQOQTSYSA-N |
| Mol Weight | 448.7 g/mol |
| Molecular Formula | C29H36O2S |
| Exact Mass | 448.243602 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | ImpjsLOEnot |
|---|---|
| Name | 2.beta.-Hydroxy-3.alpha.-(2'-naphthyl)thioandrostan-17-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 448.243601571 u |
| Formula | C29H36O2S |
| InChI | InChI=1S/C29H36O2S/c1-28-14-13-24-22(23(28)11-12-27(28)31)10-8-20-16-26(25(30)17-29(20,24)2)32-21-9-7-18-5-3-4-6-19(18)15-21/h3-7,9,15,20,22-26,30H,8,10-14,16-17H2,1-2H3/t20?,22-,23-,24-,25-,26-,28-,29-/m0/s1 |
| InChIKey | PYXOWJFXBZKSFQ-BUQOQTSYSA-N |
| Molecular Weight | 448.665 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CCC([C@]4(CC3)C)=O)[H])([H])CCC2C[C@](SC=2C=C3C=CC=CC3=CC2)([C@](C1)(O)[H])[H])[H])C |