| SpectraBase Compound ID | AWsmqER2eBg |
|---|---|
| InChI | InChI=1S/C25H40O2/c1-5-6-16(2)23-11-12-24-22-9-7-18-15-19(27-17(3)26)8-10-20(18)21(22)13-14-25(23,24)4/h5-6,16,18-24H,7-15H2,1-4H3/b6-5+/t16-,18+,19+,20+,21?,22?,23-,24?,25-/m1/s1 |
| InChIKey | DYMBZLOQULNAEM-YAWHIJTKSA-N |
| Mol Weight | 372.6 g/mol |
| Molecular Formula | C25H40O2 |
| Exact Mass | 372.302831 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1LIOqHmJR8W |
|---|---|
| Name | (22E)-19-nor-5.alpha.-Chlol-22-en-3.beta.-yl acetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 372.302830526 u |
| Formula | C25H40O2 |
| InChI | InChI=1S/C25H40O2/c1-5-6-16(2)23-11-12-24-22-9-7-18-15-19(27-17(3)26)8-10-20(18)21(22)13-14-25(23,24)4/h5-6,16,18-24H,7-15H2,1-4H3/b6-5+/t16-,18+,19+,20+,21?,22?,23-,24?,25-/m1/s1 |
| InChIKey | DYMBZLOQULNAEM-YAWHIJTKSA-N |
| Molecular Weight | 372.593 g/mol |
| SMILES | [C@@]12(C(C3CC[C@@]4([C@@](C3CC2)(CC[C@](OC(=O)C)(C4)[H])[H])[H])CC[C@@]1([C@@](\C=C\C)(C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.806576 |