| SpectraBase Compound ID | 6nCqNlkrEU |
|---|---|
| InChI | InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)23(25(20)27)12-15-28(6)22-9-10-24(31)26(3,4)21(22)13-16-30(28,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 |
| InChIKey | WKDSQSFPEGCDJG-QGTGJCAVSA-N |
| Mol Weight | 426.7 g/mol |
| Molecular Formula | C30H50O |
| Exact Mass | 426.386166 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | De5rpuoRXTp |
|---|---|
| Name | Lupeol |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 426.386166229 u |
| Formula | C30H50O |
| InChI | InChI=1S/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)23(25(20)27)12-15-28(6)22-9-10-24(31)26(3,4)21(22)13-16-30(28,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1 |
| InChIKey | WKDSQSFPEGCDJG-QGTGJCAVSA-N |
| Molecular Weight | 426.729 g/mol |
| SMILES | [C@@]1(O)(CC[C@]2([C@](C1(C)C)(CC[C@]1(C)[C@@]2(C)CC[C@]2([C@@]1(C)CC[C@]1(C)[C@@]2([C@@](CC1)(C(=C)C)[H])[H])[H])[H])[H])[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.889881 |