| SpectraBase Compound ID | D7lSXQyPpJr |
|---|---|
| InChI | InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)24-12-13-25-23-11-10-21-16-22(32-20(4)30)14-15-28(21,5)27(23)26(31)17-29(24,25)6/h18-19,21-25,27H,7-17H2,1-6H3/t19-,21?,22-,23+,24-,25+,27-,28+,29-/m1/s1 |
| InChIKey | HNANMRUMCFQJFD-WOUBJIKYSA-N |
| Mol Weight | 444.7 g/mol |
| Molecular Formula | C29H48O3 |
| Exact Mass | 444.360345 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 27wqFXbxboe |
|---|---|
| Name | Cholestan-11-one,3-(acetyloxy)-,(3.alpha.)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 444.360345403 u |
| Formula | C29H48O3 |
| InChI | InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)24-12-13-25-23-11-10-21-16-22(32-20(4)30)14-15-28(21,5)27(23)26(31)17-29(24,25)6/h18-19,21-25,27H,7-17H2,1-6H3/t19-,21?,22-,23+,24-,25+,27-,28+,29-/m1/s1 |
| InChIKey | HNANMRUMCFQJFD-WOUBJIKYSA-N |
| Molecular Weight | 444.700 g/mol |
| SMILES | CC(=O)O[C@@]1(CC[C@]2(C(C1)CC[C@@]1([C@@]2(C(C[C@]2([C@]1(CC[C@@]2([C@@](CCCC(C)C)(C)[H])[H])[H])C)=O)[H])[H])C)[H] |