| SpectraBase Compound ID | If9v2JScY2N |
|---|---|
| InChI | InChI=1S/C30H49NO/c1-21(2)8-7-9-22(3)25-10-11-26-24-13-17-30(20-31)18-23(19-32-6)12-16-29(30,5)27(24)14-15-28(25,26)4/h19,21-22,24-27H,7-18H2,1-6H3/b23-19+/t22-,24+,25-,26+,27+,28-,29-,30+/m1/s1 |
| InChIKey | FPMMNUJMQXSIHH-XUBVXSOUSA-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 | 6IMinaskawp |
|---|---|
| Name | 5Alpha-cyano-3-methoxymethylenecholestane, (E)- |
| 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)25-10-11-26-24-13-17-30(20-31)18-23(19-32-6)12-16-29(30,5)27(24)14-15-28(25,26)4/h19,21-22,24-27H,7-18H2,1-6H3/b23-19+/t22-,24+,25-,26+,27+,28-,29-,30+/m1/s1 |
| InChIKey | FPMMNUJMQXSIHH-XUBVXSOUSA-N |
| Molecular Weight | 439.728 g/mol |
| SMILES | C1\C(C[C@]2([C@](C1)([C@@]1([C@@](CC2)([C@]2([C@](CC1)([C@](CC2)([C@@](CCCC(C)C)(C)[H])[H])C)[H])[H])[H])C)C#N)=C/OC |