| SpectraBase Compound ID | 9hrCwrrfa7P |
|---|---|
| InChI | InChI=1S/C33H52OS/c1-22(2)10-9-11-23(3)26-16-17-27-25-14-15-29-31(35-24-12-7-6-8-13-24)30(34)19-21-33(29,5)28(25)18-20-32(26,27)4/h6-8,12-13,22-23,25-31,34H,9-11,14-21H2,1-5H3/t23-,25+,26-,27+,28+,29+,30-,31-,32-,33-/m1/s1 |
| InChIKey | XFVWKNIGDDZGJA-KBQYZTMOSA-N |
| Mol Weight | 496.8 g/mol |
| Molecular Formula | C33H52OS |
| Exact Mass | 496.373887 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9q03rJ3fBRl |
|---|---|
| Name | 4.beta.-(Phenylsulfanyl)-5.alpha.-cholestan-3.alpha.-ol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 496.373887467 u |
| Formula | C33H52OS |
| InChI | InChI=1S/C33H52OS/c1-22(2)10-9-11-23(3)26-16-17-27-25-14-15-29-31(35-24-12-7-6-8-13-24)30(34)19-21-33(29,5)28(25)18-20-32(26,27)4/h6-8,12-13,22-23,25-31,34H,9-11,14-21H2,1-5H3/t23-,25+,26-,27+,28+,29+,30-,31-,32-,33-/m1/s1 |
| InChIKey | XFVWKNIGDDZGJA-KBQYZTMOSA-N |
| Molecular Weight | 496.838 g/mol |
| SMILES | [C@@]12([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2([C@@](SC=2C=CC=CC2)([C@@](CC1)(O)[H])[H])[H])[H])C |