| SpectraBase Compound ID | Laq6fP8fgAL |
|---|---|
| InChI | InChI=1S/C30H48O3/c1-25(2)18-10-13-27(5)17-30-20(9-8-19(27)28(18,6)14-11-22(25)31)29(7)15-12-23(32)26(3,4)21(29)16-24(30)33-30/h18-21,23-24,32H,8-17H2,1-7H3/t18?,19?,20-,21+,23-,24-,27+,28+,29-,30+/m1/s1 |
| InChIKey | WJQPKWTTWYJTHP-BGYCGOPNSA-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 | 83r25xLCPtz |
|---|---|
| Name | 14-beta,15-beta-Epoxy-21-beta-hydroxyserratan-3-one |
| 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/c1-25(2)18-10-13-27(5)17-30-20(9-8-19(27)28(18,6)14-11-22(25)31)29(7)15-12-23(32)26(3,4)21(29)16-24(30)33-30/h18-21,23-24,32H,8-17H2,1-7H3/t18?,19?,20-,21+,23-,24-,27+,28+,29-,30+/m1/s1 |
| InChIKey | WJQPKWTTWYJTHP-BGYCGOPNSA-N |
| Molecular Weight | 456.711 g/mol |
| SMILES | C1(=O)CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC[C@]2([C@]3([C@](O3)(C[C@@]3([C@@]2(CC[C@@](O)(C3(C)C)[H])C)[H])[H])C1)[H])C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.874478 |