| SpectraBase Compound ID | 2BFdJqWgGRM |
|---|---|
| InChI | InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,16,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,16+,18-,19+,20+/m1/s1 |
| InChIKey | ZHWBNJVZZYSUJZ-HADYEQCDSA-N |
| Mol Weight | 336.9 g/mol |
| Molecular Formula | C20H29ClO2 |
| Exact Mass | 336.185608 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HoPQBytqzbF |
|---|---|
| Name | 4-Chloro-17-alpha-methyl-androsta-1,4-diene-3,17-beta-diol;halodrol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 336.185607872 u |
| Formula | C20H29ClO2 |
| InChI | InChI=1S/C20H29ClO2/c1-18-9-8-16(22)17(21)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,16,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,16+,18-,19+,20+/m1/s1 |
| InChIKey | ZHWBNJVZZYSUJZ-HADYEQCDSA-N |
| Molecular Weight | 336.903 g/mol |
| SMILES | [C@@]1(O)(C=C[C@]2(C(=C1Cl)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2(O)C)[H])C)[H])[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.936885 |