| SpectraBase Compound ID | 3fJr25Q4Zjv |
|---|---|
| InChI | InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20?,21?,22?,23-,24+,27+,28-,29+,30+/m0/s1 |
| InChIKey | ZEGUWBQDYDXBNS-CVPOBCMLSA-N |
| Mol Weight | 442.7 g/mol |
| Molecular Formula | C30H50O2 |
| Exact Mass | 442.381081 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6tr1gTypXZi |
|---|---|
| Name | Olean-12-en-3.beta.,22.beta.-diol (sophoradiol) |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 442.381080848 u |
| Formula | C30H50O2 |
| InChI | InChI=1S/C30H50O2/c1-25(2)17-20-19-9-10-22-28(6)13-12-23(31)26(3,4)21(28)11-14-30(22,8)29(19,7)16-15-27(20,5)24(32)18-25/h9,20-24,31-32H,10-18H2,1-8H3/t20?,21?,22?,23-,24+,27+,28-,29+,30+/m0/s1 |
| InChIKey | ZEGUWBQDYDXBNS-CVPOBCMLSA-N |
| Molecular Weight | 442.728 g/mol |
| SMILES | [C@]12(C(C3CC(C)(C)C[C@]([C@@]3(CC2)C)(O)[H])=CCC2[C@]3(CC[C@@](C(C3CC[C@@]12C)(C)C)(O)[H])C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.900161 |