| SpectraBase Compound ID | B7IylfuIcdv |
|---|---|
| InChI | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20+,21-,23-,24+,25-,26-,27-,28+/m0/s1 |
| InChIKey | DDJMOMHMVFXEQF-BYHPMSKYSA-N |
| Mol Weight | 400.7 g/mol |
| Molecular Formula | C28H48O |
| Exact Mass | 400.370516 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 51yLyx7hTXY |
|---|---|
| Name | Ergostan-3-one, (5.alpha.)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.370516165 u |
| Formula | C28H48O |
| InChI | InChI=1S/C28H48O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h18-21,23-26H,7-17H2,1-6H3/t19-,20+,21-,23-,24+,25-,26-,27-,28+/m0/s1 |
| InChIKey | DDJMOMHMVFXEQF-BYHPMSKYSA-N |
| Molecular Weight | 400.691 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@@]4([C@@]([C@]3(CC2)[H])(CCC(=O)C4)C)[H])[H])(CC[C@@]1([C@@](CC[C@@](C(C)C)(C)[H])(C)[H])[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.843241 |