| SpectraBase Compound ID | HCTYEZemNxs |
|---|---|
| InChI | InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18?,19?,20?,21?,22?,23?,24?,25?,26?,27-/m1/s1 |
| InChIKey | INLFWQCRAJUDCR-VUUQVPMTSA-N |
| Mol Weight | 400.6 g/mol |
| Molecular Formula | C27H44O2 |
| Exact Mass | 400.334131 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KPa7HdlmJJU |
|---|---|
| Name | 3-Desoxysmilagenin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 400.334130655 u |
| Formula | C27H44O2 |
| InChI | InChI=1S/C27H44O2/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h17-24H,5-16H2,1-4H3/t17-,18?,19?,20?,21?,22?,23?,24?,25?,26?,27-/m1/s1 |
| InChIKey | INLFWQCRAJUDCR-VUUQVPMTSA-N |
| Molecular Weight | 400.647 g/mol |
| SMILES | C[C@]1(CO[C@]2(C(C)C3C4(C)CCC5C6(C)CCCCC6CCC5C4CC3O2)CC1)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.915148 |