| 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 |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | FhSLBiOidUw |
|---|---|
| Name | 4.beta.-(Phenylsulfanyl)-5.alpha.-cholestan-3.alpha.-ol |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| 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 | O[C@@]1(CC[C@@]2([C@@]3([C@@]([C@@]4(CC[C@@]([C@]4(CC3)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC[C@]2([C@]1(Sc1ccccc1)[H])[H])[H])C)[H] |
| SPLASH | splash10-00kb-0638900000-5afb67791e242d200173 |
| Source of Spectrum | KC-0-1590-4 |
| Synonyms | (3alpha,4beta,5alpha)-4-(phenylsulfanyl)cholestan-3-ol (3R,4R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-(phenylthio)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (3R,4R,5R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-4-phenylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol (3R,4R,5R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-phenylsulfanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Wiley ID | 830936 |