| SpectraBase Compound ID | 7Ky6Z3ih13c |
|---|---|
| InChI | InChI=1S/C29H49IO2/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(30)27(32-20(4)31)17-29(21,6)25(22)14-15-28(23,24)5/h18-19,21-27H,7-17H2,1-6H3/t19-,21+,22?,23-,24?,25?,26?,27+,28-,29+/m1/s1 |
| InChIKey | LEWFGYWUDKXYIJ-GFVQDRLLSA-N |
| Mol Weight | 556.6 g/mol |
| Molecular Formula | C29H49IO2 |
| Exact Mass | 556.277726 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JNJguUqYL7d |
|---|---|
| Name | 3-Iodo-5.alpha.-cholestan-2-.beta.-yl acetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 556.277725816 u |
| Formula | C29H49IO2 |
| InChI | InChI=1S/C29H49IO2/c1-18(2)8-7-9-19(3)23-12-13-24-22-11-10-21-16-26(30)27(32-20(4)31)17-29(21,6)25(22)14-15-28(23,24)5/h18-19,21-27H,7-17H2,1-6H3/t19-,21+,22?,23-,24?,25?,26?,27+,28-,29+/m1/s1 |
| InChIKey | LEWFGYWUDKXYIJ-GFVQDRLLSA-N |
| Molecular Weight | 556.613 g/mol |
| SMILES | [C@@]12(C3C(C4CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])CC[C@]2(CC(I)[C@](C1)(OC(=O)C)[H])[H])C |