| SpectraBase Compound ID | GEHuhsyrBDs |
|---|---|
| InChI | InChI=1S/C27H45NO2/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h18-24,29H,6-15,17H2,1-5H3/t19-,20+,21?,22-,23+,24?,26-,27-/m1/s1 |
| InChIKey | KDCOXHSPDPKULG-MIBMTKPLSA-N |
| Mol Weight | 415.7 g/mol |
| Molecular Formula | C27H45NO2 |
| Exact Mass | 415.34503 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2oJejMYUVxX |
|---|---|
| Name | 3.beta.-Hydroxy-5,6-seco-5-oxocholestane-6-nitrile |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 415.345029691 u |
| Formula | C27H45NO2 |
| InChI | InChI=1S/C27H45NO2/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h18-24,29H,6-15,17H2,1-5H3/t19-,20+,21?,22-,23+,24?,26-,27-/m1/s1 |
| InChIKey | KDCOXHSPDPKULG-MIBMTKPLSA-N |
| Molecular Weight | 415.662 g/mol |
| SMILES | [C@]12([C@](C(CC#N)C([C@@]3(C(C[C@](CC3)(O)[H])=O)C)CC1)(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C |