| SpectraBase Compound ID | GNG6pTcFC8A |
|---|---|
| InChI | InChI=1S/C31H52O/c1-7-22(8-2)23(9-3)11-10-21(4)27-14-15-28-26-13-12-24-20-25(32)16-18-30(24,5)29(26)17-19-31(27,28)6/h9,12,21-22,25-29,32H,7-8,10-11,13-20H2,1-6H3/b23-9-/t21-,25+,26?,27?,28?,29?,30+,31-/m1/s1 |
| InChIKey | GNRQRRXRRQIRHQ-BYKQITTESA-N |
| Mol Weight | 440.8 g/mol |
| Molecular Formula | C31H52O |
| Exact Mass | 440.401816 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GoTnuhGg2mi |
|---|---|
| Name | Z-28-Methylxestosterol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 440.401816293 u |
| Formula | C31H52O |
| InChI | InChI=1S/C31H52O/c1-7-22(8-2)23(9-3)11-10-21(4)27-14-15-28-26-13-12-24-20-25(32)16-18-30(24,5)29(26)17-19-31(27,28)6/h9,12,21-22,25-29,32H,7-8,10-11,13-20H2,1-6H3/b23-9-/t21-,25+,26?,27?,28?,29?,30+,31-/m1/s1 |
| InChIKey | GNRQRRXRRQIRHQ-BYKQITTESA-N |
| Molecular Weight | 440.756 g/mol |
| SMILES | [C@@]12(C(C3CC=C4[C@@](C3CC2)(CC[C@](O)(C4)[H])C)CCC1[C@@](CC\C(=C\C)C(CC)CC)(C)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.897214 |