| SpectraBase Compound ID | B6Qy3wzrXrz |
|---|---|
| InChI | InChI=1S/C37H53NO4/c1-24(23-38-34(41)20-27-12-7-6-8-13-27)10-9-11-25(2)35-33(40)22-32-30-15-14-28-21-29(42-26(3)39)16-18-36(28,4)31(30)17-19-37(32,35)5/h6-8,12-14,24-25,29-32,35H,9-11,15-23H2,1-5H3,(H,38,41) |
| InChIKey | UEXTZIOKJFXDMF-UHFFFAOYSA-N |
| Mol Weight | 575.8 g/mol |
| Molecular Formula | C37H53NO4 |
| Exact Mass | 575.397459 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HGvr23VaC5y |
|---|---|
| Name | 3-o-Acetyl-N-cbz-16-oxo-tetrahydrosolasodine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 575.397459187 u |
| Formula | C37H53NO4 |
| InChI | InChI=1S/C37H53NO4/c1-24(23-38-34(41)20-27-12-7-6-8-13-27)10-9-11-25(2)35-33(40)22-32-30-15-14-28-21-29(42-26(3)39)16-18-36(28,4)31(30)17-19-37(32,35)5/h6-8,12-14,24-25,29-32,35H,9-11,15-23H2,1-5H3,(H,38,41) |
| InChIKey | UEXTZIOKJFXDMF-UHFFFAOYSA-N |
| Molecular Weight | 575.834 g/mol |
| SMILES | C1=CC=CC=C1CC(=O)NCC(C)CCCC(C1C(=O)CC2C1(C)CCC1C3(C)CCC(OC(=O)C)CC3=CCC21)C |