| SpectraBase Compound ID | HydC3eNsov3 |
|---|---|
| InChI | InChI=1S/C27H45BrO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-23,25H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23+,25+,26-,27-/m1/s1 |
| InChIKey | NIOCRRWZBFJEPT-XWAVZNOASA-N |
| Mol Weight | 465.6 g/mol |
| Molecular Formula | C27H45BrO |
| Exact Mass | 464.265379 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | C956r9ld97v |
|---|---|
| Name | 4-alpha-Bromo-5-alpha-cholestan-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 464.265379068 u |
| Formula | C27H45BrO |
| InChI | InChI=1S/C27H45BrO/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(28)24(29)14-16-27(23,5)22(19)13-15-26(20,21)4/h17-23,25H,6-16H2,1-5H3/t18-,19+,20-,21+,22+,23+,25+,26-,27-/m1/s1 |
| InChIKey | NIOCRRWZBFJEPT-XWAVZNOASA-N |
| Molecular Weight | 465.560 g/mol |
| SMILES | C1(=O)[C@]([C@]2([C@@]([C@@]3([C@@]([C@]4([C@](CC3)([C@@]([C@@](CCCC(C)C)(C)[H])(CC4)[H])C)[H])([H])CC2)[H])(CC1)C)[H])(Br)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.88617 |