| SpectraBase Compound ID | vRKPKeEeUW |
|---|---|
| InChI | InChI=1S/C21H30O3/c1-13(22)24-18-7-8-19(2,3)16-6-10-21-9-5-14(15(23)12-21)11-17(21)20(16,18)4/h5,9,14,16-18H,6-8,10-12H2,1-4H3/t14-,16+,17-,18+,20-,21+/m0/s1 |
| InChIKey | IIDHADNPOCDOAJ-FHGGUGKYSA-N |
| Mol Weight | 330.47 g/mol |
| Molecular Formula | C21H30O3 |
| Exact Mass | 330.219495 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | JcL9zfsrxaj |
|---|---|
| Name | ent-1.beta.-Acetoxy-17NORATIS-13-en-16-one |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 330.219494823 u |
| Formula | C21H30O3 |
| InChI | InChI=1S/C21H30O3/c1-13(22)24-18-7-8-19(2,3)16-6-10-21-9-5-14(15(23)12-21)11-17(21)20(16,18)4/h5,9,14,16-18H,6-8,10-12H2,1-4H3/t14-,16+,17-,18+,20-,21+/m0/s1 |
| InChIKey | IIDHADNPOCDOAJ-FHGGUGKYSA-N |
| Molecular Weight | 330.468 g/mol |
| SMILES | [C@]12([C@]3([C@]4(C=C[C@](C(=O)C4)(C3)[H])CC[C@@]1(C(CC[C@]2(OC(=O)C)[H])(C)C)[H])[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.916321 |