| SpectraBase Compound ID | 5lqvcj4SEE |
|---|---|
| InChI | InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1 |
| InChIKey | WHWHDGKOSUKYOV-GDXNDQEESA-N |
| Mol Weight | 456.7 g/mol |
| Molecular Formula | C30H48O3 |
| Exact Mass | 456.360345 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4BDmQEFud4h |
|---|---|
| Name | 3-oxo-Friedelan-29-oic-acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 456.360345403 u |
| Formula | C30H48O3 |
| InChI | InChI=1S/C30H48O3/c1-19-20(31)8-9-21-27(19,4)11-10-22-28(21,5)15-17-30(7)23-18-26(3,24(32)33)13-12-25(23,2)14-16-29(22,30)6/h19,21-23H,8-18H2,1-7H3,(H,32,33)/t19-,21+,22-,23+,25+,26+,27+,28-,29+,30-/m0/s1 |
| InChIKey | WHWHDGKOSUKYOV-GDXNDQEESA-N |
| Molecular Weight | 456.711 g/mol |
| SMILES | C(=O)([C@]1(C[C@]2([C@]3([C@@]([C@@]4([C@]([C@]5([C@](CC4)([C@](C(=O)CC5)(C)[H])C)[H])(CC3)C)[H])(CC[C@]2(CC1)C)C)C)[H])C)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.913934 |