| SpectraBase Compound ID | 2PczYyRH52F |
|---|---|
| InChI | InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-23-18-22(21(4)30)14-16-28(23,5)27(24)15-17-29(25,26)6/h14,19-20,23-27H,7-13,15-18H2,1-6H3/t20-,23?,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | WJDXLOJEAFXKBN-MEKCMURWSA-N |
| Mol Weight | 412.7 g/mol |
| Molecular Formula | C29H48O |
| Exact Mass | 412.370516 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | DyprmL6RUrp |
|---|---|
| Name | Cholestane, ethanone deriv. |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 412.370516165 u |
| Formula | C29H48O |
| InChI | InChI=1S/C29H48O/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-23-18-22(21(4)30)14-16-28(23,5)27(24)15-17-29(25,26)6/h14,19-20,23-27H,7-13,15-18H2,1-6H3/t20-,23?,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | WJDXLOJEAFXKBN-MEKCMURWSA-N |
| Molecular Weight | 412.702 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CCC4[C@@]([C@]3(CC2)[H])(CC=C(C(=O)C)C4)C)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |