| SpectraBase Spectrum ID |
J1vdoE8fLkx |
| Name |
(3Beta,5alpha,25BETA)-16,28-secosolanid-22(28)-en-3-ol |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
399.350115072 u |
| Formula |
C27H45NO |
| InChI |
InChI=1S/C27H45NO/c1-17-5-10-25(28-16-17)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,29H,5-16H2,1-4H3 |
| InChIKey |
MSKAAWFUKWQOQS-UHFFFAOYSA-N |
| Molecular Weight |
399.663 g/mol |
| SMILES |
CC12C(C3C(C4(C)C(CC(O)CC4)CC3)CC1)CCC2C(C)C=1CCC(C)CN1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.934227 |
