| SpectraBase Compound ID | GqMcCSG0Oma |
|---|---|
| InChI | InChI=1S/C30H46O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-22,31H,8,10-12,14-18H2,1-7H3/t19?,20?,21-,22+,26+,27-,28+,29+,30+/m1/s1 |
| InChIKey | VQUPEZXRIUOIJE-QJZJKSGFSA-N |
| Mol Weight | 454.7 g/mol |
| Molecular Formula | C30H46O3 |
| Exact Mass | 454.344695 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8s6WtMErPTj |
|---|---|
| Name | 3-beta-Hydroxy-olean-11-en-28,13-beta-olide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 454.344695338 u |
| Formula | C30H46O3 |
| InChI | InChI=1S/C30H46O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-22,31H,8,10-12,14-18H2,1-7H3/t19?,20?,21-,22+,26+,27-,28+,29+,30+/m1/s1 |
| InChIKey | VQUPEZXRIUOIJE-QJZJKSGFSA-N |
| Molecular Weight | 454.695 g/mol |
| SMILES | [C@@]123OC([C@@]4(CC[C@]3([C@@]3(CCC5[C@@](C3C=C2)(CC[C@@](C5(C)C)(O)[H])C)C)C)[C@]1(CC(CC4)(C)C)[H])=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.879585 |