| SpectraBase Compound ID | 5kkZqjqonZh |
|---|---|
| InChI | InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-21-9-10-25-26(30)20(17-29)13-15-28(25,5)24(21)14-16-27(22,23)4/h17-19,21-25,29H,6-16H2,1-5H3/b20-17+/t19-,21+,22-,23+,24+,25+,27-,28-/m1/s1 |
| InChIKey | ILEURXIWTCSXNH-ZMIYUEGQSA-N |
| Mol Weight | 414.7 g/mol |
| Molecular Formula | C28H46O2 |
| Exact Mass | 414.349781 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4uGvIL0EAgP |
|---|---|
| Name | 3-Hydroxymethylene-5-.alpha.-cholestan-4-one |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 414.349780719 u |
| Formula | C28H46O2 |
| InChI | InChI=1S/C28H46O2/c1-18(2)7-6-8-19(3)22-11-12-23-21-9-10-25-26(30)20(17-29)13-15-28(25,5)24(21)14-16-27(22,23)4/h17-19,21-25,29H,6-16H2,1-5H3/b20-17+/t19-,21+,22-,23+,24+,25+,27-,28-/m1/s1 |
| InChIKey | ILEURXIWTCSXNH-ZMIYUEGQSA-N |
| Molecular Weight | 414.674 g/mol |
| SMILES | [C@@]12([C@](C(=O)\C(CC2)=C\O)(CC[C@]2([C@@]3(CC[C@@]([C@]3(CC[C@]12[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])[H])C |