| SpectraBase Compound ID | FYvSZ4wMHs5 |
|---|---|
| InChI | InChI=1S/C35H49NO2/c1-23(2)10-9-11-24(3)29-14-15-30-32-26(22-36)20-27-21-28(38-33(37)25-12-7-6-8-13-25)16-18-34(27,4)31(32)17-19-35(29,30)5/h6-8,12-13,20,23-24,26,28-32H,9-11,14-19,21H2,1-5H3/t24-,26-,28?,29-,30+,31+,32+,34+,35-/m1/s1 |
| InChIKey | MCJYLNPFFCTCLU-FLDXOALCSA-N |
| Mol Weight | 515.8 g/mol |
| Molecular Formula | C35H49NO2 |
| Exact Mass | 515.37633 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 2BeHwQ5uSn8 |
|---|---|
| Name | 3-Benzoyl-7-.beta.-cyanocholesterol |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C35H49NO2 |
| InChI | InChI=1S/C35H49NO2/c1-23(2)10-9-11-24(3)29-14-15-30-32-26(22-36)20-27-21-28(38-33(37)25-12-7-6-8-13-25)16-18-34(27,4)31(32)17-19-35(29,30)5/h6-8,12-13,20,23-24,26,28-32H,9-11,14-19,21H2,1-5H3/t24-,26-,28?,29-,30+,31+,32+,34+,35-/m1/s1 |
| InChIKey | MCJYLNPFFCTCLU-FLDXOALCSA-N |
| Molecular Weight | 515.782 g/mol |
| SMILES | [C@@]12([C@]([C@@]3([C@](C=C4[C@@]([C@]3(CC2)[H])(CCC(OC(=O)c2ccccc2)C4)C)(C#N)[H])[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |
| SPLASH | splash10-052f-0609000000-295bf33c741d40f20da7 |
| Source of Spectrum | SK-27-1959-7 |
| Synonyms | 3-Benzoyl-oxy-7-.beta.-cyanocholesterol |
| Wiley ID | 867870 |