| SpectraBase Compound ID | FhbcE0Vywuc |
|---|---|
| InChI | InChI=1S/C27H40O5/c1-16-8-9-22-26(5,13-10-21-25(3,4)11-7-12-27(21,22)6)19(16)15-20(31-17(2)28)18-14-23(29)32-24(18)30/h14,19-22,24,30H,1,7-13,15H2,2-6H3/t19-,20-,21+,22+,24?,26+,27+/m1/s1 |
| InChIKey | RLXAQGRYZUDGQC-KUMRYVNISA-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 | LC17EkgI3wf |
|---|---|
| Name | (16R)-Acetoxy-(25R/S)-hydroxy-cheilanth-13(24),17-diien-19,25-olide |
| 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/c1-16-8-9-22-26(5,13-10-21-25(3,4)11-7-12-27(21,22)6)19(16)15-20(31-17(2)28)18-14-23(29)32-24(18)30/h14,19-22,24,30H,1,7-13,15H2,2-6H3/t19-,20-,21+,22+,24?,26+,27+/m1/s1 |
| InChIKey | RLXAQGRYZUDGQC-KUMRYVNISA-N |
| Molecular Weight | 444.612 g/mol |
| SMILES | C=1(C(OC(C1)=O)O)[C@@](C[C@]1([C@]2([C@]([C@]3(CCCC([C@@]3(CC2)[H])(C)C)C)([H])CCC1=C)C)[H])(OC(=O)C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.923581 |