| SpectraBase Compound ID | LN4gNqNlGjt |
|---|---|
| InChI | InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 |
| InChIKey | YOQAQNKGFOLRGT-UXXABWCISA-N |
| Mol Weight | 458.7 g/mol |
| Molecular Formula | C30H50O3 |
| Exact Mass | 458.375995 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | DUyjGqogJVj |
|---|---|
| Name | Soyasapogenol-B;3-beta,22,24-trihydroxy-olean-12-ene |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 458.375995467 u |
| Formula | C30H50O3 |
| InChI | InChI=1S/C30H50O3/c1-25(2)16-20-19-8-9-22-27(4)12-11-23(32)28(5,18-31)21(27)10-13-30(22,7)29(19,6)15-14-26(20,3)24(33)17-25/h8,20-24,31-33H,9-18H2,1-7H3/t20-,21+,22+,23-,24+,26+,27-,28+,29+,30+/m0/s1 |
| InChIKey | YOQAQNKGFOLRGT-UXXABWCISA-N |
| Molecular Weight | 458.727 g/mol |
| SMILES | [C@@]1(O)(CC[C@]2([C@]([C@]1(CO)C)(CC[C@@]1([C@@]2(CC=C2[C@]1(CC[C@@]1([C@]2(CC(C[C@]1(O)[H])(C)C)[H])C)C)[H])C)[H])C)[H] |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.879412 |