| SpectraBase Compound ID | I4TUCLI2LFU |
|---|---|
| InChI | InChI=1S/C23H36O3/c1-21-11-9-16(26-4)13-15(21)5-6-17-18-7-8-20(23(3,25)14-24)22(18,2)12-10-19(17)21/h5,14,16-20,25H,6-13H2,1-4H3/t16?,17-,18-,19-,20-,21-,22-,23?/m0/s1 |
| InChIKey | HQEDCXFFFYGTBS-YUFOBDFHSA-N |
| Mol Weight | 360.5 g/mol |
| Molecular Formula | C23H36O3 |
| Exact Mass | 360.266445 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9MHTtqXR4rB |
|---|---|
| Name | Pregn-5-ene-20-carboxaldehyde, 20-hydroxy-3-methoxy-, (3.beta.,20R)- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 360.266445016 u |
| Formula | C23H36O3 |
| InChI | InChI=1S/C23H36O3/c1-21-11-9-16(26-4)13-15(21)5-6-17-18-7-8-20(23(3,25)14-24)22(18,2)12-10-19(17)21/h5,14,16-20,25H,6-13H2,1-4H3/t16?,17-,18-,19-,20-,21-,22-,23?/m0/s1 |
| InChIKey | HQEDCXFFFYGTBS-YUFOBDFHSA-N |
| Molecular Weight | 360.538 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CCC(OC)C4)C)[H])(CC[C@@]1(C(C=O)(O)C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.908003 |