| SpectraBase Compound ID | AhDKA9V9PEc |
|---|---|
| InChI | InChI=1S/C30H49NO/c1-21(2)8-7-9-22(3)24-10-11-25-23-12-15-30(19-31)18-27(4,20-32)16-17-29(30,6)26(23)13-14-28(24,25)5/h20-26H,7-18H2,1-6H3/t22-,23+,24-,25+,26+,27+,28-,29-,30+/m1/s1 |
| InChIKey | XDRYREPLWVHTDG-MFJQHVDVSA-N |
| Mol Weight | 439.7 g/mol |
| Molecular Formula | C30H49NO |
| Exact Mass | 439.381415 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6QothmMTotr |
|---|---|
| Name | 5Alpha-cyano-3alpha-formyl-3beta-methylcholestane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 439.381415201 u |
| Formula | C30H49NO |
| InChI | InChI=1S/C30H49NO/c1-21(2)8-7-9-22(3)24-10-11-25-23-12-15-30(19-31)18-27(4,20-32)16-17-29(30,6)26(23)13-14-28(24,25)5/h20-26H,7-18H2,1-6H3/t22-,23+,24-,25+,26+,27+,28-,29-,30+/m1/s1 |
| InChIKey | XDRYREPLWVHTDG-MFJQHVDVSA-N |
| Molecular Weight | 439.728 g/mol |
| SMILES | [C@]1(CC[C@]2([C@](C1)(CC[C@@]1([C@@]2(CC[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)[H])[H])C#N)C)(C=O)C |