| SpectraBase Compound ID | 8D529gcGZ40 |
|---|---|
| InChI | InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3 |
| InChIKey | VLFJWLVMFJQJEU-UHFFFAOYSA-N |
| Mol Weight | 444.6 g/mol |
| Molecular Formula | C27H40O5 |
| Exact Mass | 444.287574 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | I6SJFCan0ud |
|---|---|
| Name | 12-epi-Scalarin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 444.287574383 u |
| Formula | C27H40O5 |
| InChI | InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3 |
| InChIKey | VLFJWLVMFJQJEU-UHFFFAOYSA-N |
| Molecular Weight | 444.612 g/mol |
| SMILES | OC1C2C3(C(CC4C(CCC5C(CCCC45C)(C)C)(C3CC=C2C(=O)O1)C)OC(C)=O)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.976156 |