| SpectraBase Compound ID | 6F78nMURrgk |
|---|---|
| InChI | InChI=1S/C28H48O4S/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)27(4)14-12-21(32-33(6,30)31)16-20(27)17-25(26)29/h18-24,26H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,24+,26+,27+,28-/m1/s1 |
| InChIKey | KIRGYZNBXROMAF-LOPWXWOVSA-N |
| Mol Weight | 480.7 g/mol |
| Molecular Formula | C28H48O4S |
| Exact Mass | 480.327331 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1N3bStmY1EX |
|---|---|
| Name | (3.beta.,5.alpha.)-3-Hydroxycholestan-7-one methanesulfonate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 480.327331196 u |
| Formula | C28H48O4S |
| InChI | InChI=1S/C28H48O4S/c1-18(2)8-7-9-19(3)22-10-11-23-26-24(13-15-28(22,23)5)27(4)14-12-21(32-33(6,30)31)16-20(27)17-25(26)29/h18-24,26H,7-17H2,1-6H3/t19-,20-,21+,22-,23+,24+,26+,27+,28-/m1/s1 |
| InChIKey | KIRGYZNBXROMAF-LOPWXWOVSA-N |
| Molecular Weight | 480.748 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(C(C[C@@]4([C@@]([C@]3(CC2)[H])(CC[C@](OS(=O)(=O)C)(C4)[H])C)[H])=O)[H])(CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])[H])C |