![(2S,2'R)-3.alpha.-Methoxy-2-[2'-hydroxyperoxy-3'-(phenylsulfonyl)propyl]-5.alpha.-cholestan-3-one 2',3-peroxyhemiacetal](/api/spectrum/9YOTHzKcrkw/structure.png?h=300&w=458 "(2S,2'R)-3.alpha.-Methoxy-2-[2'-hydroxyperoxy-3'-(phenylsulfonyl)propyl]-5.alpha.-cholestan-3-one 2',3-peroxyhemiacetal")
| SpectraBase Compound ID | Fm8ZFzt5dXf |
|---|---|
| InChI | InChI=1S/C37H58O5S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27-23-37(40-6)28(22-36(27,5)34(31)19-20-35(32,33)4)21-29(41-42-37)24-43(38,39)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28-,29-,31+,32-,33+,34+,35-,36+,37-/m1/s1 |
| InChIKey | GLQODLZAIYCHBB-QPYADNFMSA-N |
| Mol Weight | 614.9 g/mol |
| Molecular Formula | C37H58O5S |
| Exact Mass | 614.400496 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9YOTHzKcrkw |
|---|---|
| Name | (2S,2'R)-3.alpha.-Methoxy-2-[2'-hydroxyperoxy-3'-(phenylsulfonyl)propyl]-5.alpha.-cholestan-3-one 2',3-peroxyhemiacetal |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 614.400496137 u |
| Formula | C37H58O5S |
| InChI | InChI=1S/C37H58O5S/c1-25(2)11-10-12-26(3)32-17-18-33-31-16-15-27-23-37(40-6)28(22-36(27,5)34(31)19-20-35(32,33)4)21-29(41-42-37)24-43(38,39)30-13-8-7-9-14-30/h7-9,13-14,25-29,31-34H,10-12,15-24H2,1-6H3/t26-,27+,28-,29-,31+,32-,33+,34+,35-,36+,37-/m1/s1 |
| InChIKey | GLQODLZAIYCHBB-QPYADNFMSA-N |
| Molecular Weight | 614.926 g/mol |
| SMILES | C(S(=O)(=O)C1=CC=CC=C1)[C@@]1(OO[C@]2([C@@](C[C@@]3([C@@]4([C@@]([C@@]5(CC[C@@]([C@]5(CC4)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@@]3([H])C2)[H])C)(C1)[H])OC)[H] |