| SpectraBase Compound ID | 2jXcQtUP6ux |
|---|---|
| InChI | InChI=1S/C25H42O3/c1-16(12-14-26)7-9-18-17(2)8-10-20-24(18,5)15-19(27)22-23(3,4)13-11-21(28)25(20,22)6/h12,18-22,26-28H,2,7-11,13-15H2,1,3-6H3/b16-12-/t18-,19+,20?,21-,22?,24+,25+/m1/s1 |
| InChIKey | XUMCBOHALFECLC-LAKLIWDYSA-N |
| Mol Weight | 390.6 g/mol |
| Molecular Formula | C25H42O3 |
| Exact Mass | 390.313395 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8Iutu1GnMHv |
|---|---|
| Name | (17Z)-Cheilantha-13(24),17-dien-1.beta.,6.alpha.,19-triol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 390.313395209 u |
| Formula | C25H42O3 |
| InChI | InChI=1S/C25H42O3/c1-16(12-14-26)7-9-18-17(2)8-10-20-24(18,5)15-19(27)22-23(3,4)13-11-21(28)25(20,22)6/h12,18-22,26-28H,2,7-11,13-15H2,1,3-6H3/b16-12-/t18-,19+,20?,21-,22?,24+,25+/m1/s1 |
| InChIKey | XUMCBOHALFECLC-LAKLIWDYSA-N |
| Molecular Weight | 390.608 g/mol |
| SMILES | [C@]12(C([C@]3([C@@](CCC(C3[C@](C2)(O)[H])(C)C)(O)[H])C)CCC([C@]1(CC\C(=C/CO)C)[H])=C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.924239 |