| SpectraBase Compound ID | U5IAUhrrKh |
|---|---|
| InChI | InChI=1S/C27H46ClNO2/c1-16-5-8-23(29(28)15-16)17(2)25-24(31)14-22-20-7-6-18-13-19(30)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,30-31H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21?,22?,23+,24?,25?,26?,27?/m1/s1 |
| InChIKey | HZYKZBJRMFAWNJ-GJMLIGMBSA-N |
| Mol Weight | 452.1 g/mol |
| Molecular Formula | C27H46ClNO2 |
| Exact Mass | 451.321707 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5S3pYwqWYdo |
|---|---|
| Name | N-Chloro-16-iso-tetrahydrosolasodine |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 451.321707423 u |
| Formula | C27H46ClNO2 |
| InChI | InChI=1S/C27H46ClNO2/c1-16-5-8-23(29(28)15-16)17(2)25-24(31)14-22-20-7-6-18-13-19(30)9-11-26(18,3)21(20)10-12-27(22,25)4/h16-25,30-31H,5-15H2,1-4H3/t16-,17?,18?,19?,20?,21?,22?,23+,24?,25?,26?,27?/m1/s1 |
| InChIKey | HZYKZBJRMFAWNJ-GJMLIGMBSA-N |
| Molecular Weight | 452.123 g/mol |
| SMILES | C1C(C(C([C@]2(N(C[C@@](CC2)(C)[H])Cl)[H])C)C2(C1C1C(C3(C(CC1)CC(O)CC3)C)CC2)C)O |