| SpectraBase Compound ID | 1Y3WJHC7Kjz |
|---|---|
| InChI | InChI=1S/C22H36O5/c1-14(25)27-19-8-7-16-17(22(19,4)13-24)6-5-15-11-20(2,18(26)12-23)9-10-21(15,16)3/h6,15-16,18-19,23-24,26H,5,7-13H2,1-4H3/t15-,16-,18+,19+,20-,21-,22+/m1/s1 |
| InChIKey | WGHJHGDWAXWNRG-MJEICUGTSA-N |
| Mol Weight | 380.5 g/mol |
| Molecular Formula | C22H36O5 |
| Exact Mass | 380.256274 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1hMK2NDv9Zn |
|---|---|
| Name | 3.beta.-Acetoxy-15.beta.,16,18-trihydroxy-ent-ros-5-ene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 380.256274254 u |
| Formula | C22H36O5 |
| InChI | InChI=1S/C22H36O5/c1-14(25)27-19-8-7-16-17(22(19,4)13-24)6-5-15-11-20(2,18(26)12-23)9-10-21(15,16)3/h6,15-16,18-19,23-24,26H,5,7-13H2,1-4H3/t15-,16-,18+,19+,20-,21-,22+/m1/s1 |
| InChIKey | WGHJHGDWAXWNRG-MJEICUGTSA-N |
| Molecular Weight | 380.525 g/mol |
| SMILES | C1=2[C@@]([C@@](OC(=O)C)(CC[C@]1([C@@]1(CC[C@](C[C@]1(CC2)[H])([C@@](O)(CO)[H])C)C)[H])[H])(CO)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.832695 |