| SpectraBase Compound ID | IbxkBIz3jpI |
|---|---|
| InChI | InChI=1S/C21H37NO/c1-4-14-6-8-17-16-7-5-15-13-21(22,23)12-11-20(15,3)18(16)9-10-19(14,17)2/h14-18,23H,4-13,22H2,1-3H3/t14-,15-,16-,17-,18-,19+,20-,21-/m0/s1 |
| InChIKey | QSYLTNWXMZMBLT-LWYCANNGSA-N |
| Mol Weight | 319.5 g/mol |
| Molecular Formula | C21H37NO |
| Exact Mass | 319.287515 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 36n2Lw9zQHo |
|---|---|
| Name | 3.alpha.-Amino-3.beta.-hydroxy-5.alpha.-pregnane |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 319.287514814 u |
| Formula | C21H37NO |
| InChI | InChI=1S/C21H37NO/c1-4-14-6-8-17-16-7-5-15-13-21(22,23)12-11-20(15,3)18(16)9-10-19(14,17)2/h14-18,23H,4-13,22H2,1-3H3/t14-,15-,16-,17-,18-,19+,20-,21-/m0/s1 |
| InChIKey | QSYLTNWXMZMBLT-LWYCANNGSA-N |
| Molecular Weight | 319.533 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)(CC)[H])[H])([H])CC[C@]2(C[C@@](CC1)(N)O)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.893932 |