| SpectraBase Compound ID | Cht4IcnNegP |
|---|---|
| InChI | InChI=1S/C29H50/c1-7-22-15-17-28(5)23(19-22)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h7,20-21,23-27H,8-19H2,1-6H3/b22-7+/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | LGUWHXABWKRDMD-NNWGXPJWSA-N |
| Mol Weight | 398.7 g/mol |
| Molecular Formula | C29H50 |
| Exact Mass | 398.391252 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | K6364W3aIHC |
|---|---|
| Name | 3-Ethylidenecholestane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 398.391251610 u |
| Formula | C29H50 |
| InChI | InChI=1S/C29H50/c1-7-22-15-17-28(5)23(19-22)11-12-24-26-14-13-25(21(4)10-8-9-20(2)3)29(26,6)18-16-27(24)28/h7,20-21,23-27H,8-19H2,1-6H3/b22-7+/t21-,23?,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | LGUWHXABWKRDMD-NNWGXPJWSA-N |
| Molecular Weight | 398.719 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(CC\C(=C/C)C4)C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |