| SpectraBase Compound ID | 3Aqrjpp8KjK |
|---|---|
| InChI | InChI=1S/C21H32O3/c1-13(22)16-6-7-17-18-5-4-14-12-15(23)8-9-20(14,3)21(18,24)11-10-19(16,17)2/h6,14-15,17-18,23-24H,4-5,7-12H2,1-3H3/t14?,15-,17-,18-,19+,20-,21+/m0/s1 |
| InChIKey | GHLUCTYFNBZKAG-JNBFBOKGSA-N |
| Mol Weight | 332.5 g/mol |
| Molecular Formula | C21H32O3 |
| Exact Mass | 332.235145 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3ciLFwzjtxL |
|---|---|
| Name | 16-Allopregnene-3.beta.,9.alpha.-diol-20-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 332.235144887 u |
| Formula | C21H32O3 |
| InChI | InChI=1S/C21H32O3/c1-13(22)16-6-7-17-18-5-4-14-12-15(23)8-9-20(14,3)21(18,24)11-10-19(16,17)2/h6,14-15,17-18,23-24H,4-5,7-12H2,1-3H3/t14?,15-,17-,18-,19+,20-,21+/m0/s1 |
| InChIKey | GHLUCTYFNBZKAG-JNBFBOKGSA-N |
| Molecular Weight | 332.484 g/mol |
| SMILES | [C@]1(CC[C@]2(C(C1)CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC=C2C(C)=O)[H])C)O)[H])C)(O)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.883643 |