| SpectraBase Compound ID | EafCRk0lw8W |
|---|---|
| InChI | InChI=1S/C23H35BrO3/c1-14(25)23(24)12-9-20-18-6-5-16-13-17(27-15(2)26)7-10-21(16,3)19(18)8-11-22(20,23)4/h16-20H,5-13H2,1-4H3/t16?,17?,18-,19+,20+,21+,22+,23+/m1/s1 |
| InChIKey | PYMUVIWIUAZJDY-SXBJYPJTSA-N |
| Mol Weight | 439.4 g/mol |
| Molecular Formula | C23H35BrO3 |
| Exact Mass | 438.176958 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 7crjiVFkAb3 |
|---|---|
| Name | 17-Bromoallopregnanolone 3-acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 438.176957984 u |
| Formula | C23H35BrO3 |
| InChI | InChI=1S/C23H35BrO3/c1-14(25)23(24)12-9-20-18-6-5-16-13-17(27-15(2)26)7-10-21(16,3)19(18)8-11-22(20,23)4/h16-20H,5-13H2,1-4H3/t16?,17?,18-,19+,20+,21+,22+,23+/m1/s1 |
| InChIKey | PYMUVIWIUAZJDY-SXBJYPJTSA-N |
| Molecular Weight | 439.434 g/mol |
| SMILES | C1C[C@@](C(C)=O)(Br)[C@@]2([C@@]1([C@]1([C@]([C@@]3(C(CC1)CC(OC(C)=O)CC3)C)([H])CC2)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.951493 |