| SpectraBase Compound ID | 2xBHDs3Q06b |
|---|---|
| InChI | InChI=1S/C29H50N2O3/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(30-20(4)32)27(31(33)34)17-29(21,6)25(22)14-15-28(23,24)5/h18-19,21-27H,7-17H2,1-6H3,(H,30,32)/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1 |
| InChIKey | ZLYXUPUZCIGXCI-BSMCXZHXSA-N |
| Mol Weight | 474.7 g/mol |
| Molecular Formula | C29H50N2O3 |
| Exact Mass | 474.382143 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | TkoRGs71lA |
|---|---|
| Name | 3.beta.-(Acetylamino)-2.alpha.-nitro-5.alpha.-cholestane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 474.382143475 u |
| Formula | C29H50N2O3 |
| InChI | InChI=1S/C29H50N2O3/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(30-20(4)32)27(31(33)34)17-29(21,6)25(22)14-15-28(23,24)5/h18-19,21-27H,7-17H2,1-6H3,(H,30,32)/t19-,21+,22+,23-,24+,25+,26-,27-,28-,29+/m1/s1 |
| InChIKey | ZLYXUPUZCIGXCI-BSMCXZHXSA-N |
| Molecular Weight | 474.730 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(C[C@@](NC(=O)C)([C@@](C1)(N(=O)=O)[H])[H])[H])[H])C |