| SpectraBase Compound ID | GWsUz7yKvZO |
|---|---|
| InChI | InChI=1S/C28H49IO/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-22(18-29)27(5,16-14-21(4)30)26(23)15-17-28(24,25)6/h19-20,22-26H,7-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
| InChIKey | BTHTWLCSHRIDBS-PXBBAZSNSA-N |
| Mol Weight | 528.6 g/mol |
| Molecular Formula | C28H49IO |
| Exact Mass | 528.282811 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Gyk2QjdOyy4 |
|---|---|
| Name | (5.beta.)-4-Iodo-3-methyl-3,4-secocholestan-3-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 528.282811197 u |
| Formula | C28H49IO |
| InChI | InChI=1S/C28H49IO/c1-19(2)8-7-9-20(3)24-12-13-25-23-11-10-22(18-29)27(5,16-14-21(4)30)26(23)15-17-28(24,25)6/h19-20,22-26H,7-18H2,1-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1 |
| InChIKey | BTHTWLCSHRIDBS-PXBBAZSNSA-N |
| Molecular Weight | 528.603 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]([C@@]([C@]3(CC2)[H])(CCC(=O)C)C)(CI)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.905768 |