| SpectraBase Compound ID | 3hca15BsX0Z |
|---|---|
| InChI | InChI=1S/C27H44O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,16-18,20-22,24-25,28,30H,6-8,10-15H2,1-5H3/t17?,18?,20?,21?,22?,24-,25+,26-,27-/m1/s1 |
| InChIKey | WCONBNFLHMTKFI-RQALAZNMSA-N |
| Mol Weight | 416.6 g/mol |
| Molecular Formula | C27H44O3 |
| Exact Mass | 416.329045 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FkSK1G22Xoe |
|---|---|
| Name | Asterogenin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 416.329045274 u |
| Formula | C27H44O3 |
| InChI | InChI=1S/C27H44O3/c1-16(2)12-19(29)13-17(3)21-6-7-22-20-15-25(30)24-14-18(28)8-10-27(24,5)23(20)9-11-26(21,22)4/h9,16-18,20-22,24-25,28,30H,6-8,10-15H2,1-5H3/t17?,18?,20?,21?,22?,24-,25+,26-,27-/m1/s1 |
| InChIKey | WCONBNFLHMTKFI-RQALAZNMSA-N |
| Molecular Weight | 416.646 g/mol |
| SMILES | C1=2[C@@]3([C@@](CC(CC3)O)([H])[C@](CC1C1CCC([C@]1(CC2)C)C(CC(=O)CC(C)C)C)(O)[H])C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.848444 |