| SpectraBase Compound ID | 3q0ucFdKeBL |
|---|---|
| InChI | InChI=1S/C27H45NO3/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29)24(28(30)31)16-27(19,5)23(20)13-14-26(21,22)4/h17-24H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24?,26-,27+/m1/s1 |
| InChIKey | CKRLTARSGDZFIB-ABRMLBOZSA-N |
| Mol Weight | 431.7 g/mol |
| Molecular Formula | C27H45NO3 |
| Exact Mass | 431.339944 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7TKtfwNI1Dg |
|---|---|
| Name | 2-Nitro-5.alpha.-cholestan-3-one (2-nitro-5.alpha.-cholest-2-en-3-ol) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 431.339944310 u |
| Formula | C27H45NO3 |
| InChI | InChI=1S/C27H45NO3/c1-17(2)7-6-8-18(3)21-11-12-22-20-10-9-19-15-25(29)24(28(30)31)16-27(19,5)23(20)13-14-26(21,22)4/h17-24H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24?,26-,27+/m1/s1 |
| InChIKey | CKRLTARSGDZFIB-ABRMLBOZSA-N |
| Molecular Weight | 431.661 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2(CC(=O)C(C1)N(=O)=O)[H])[H])C |