| SpectraBase Compound ID | 1NvQEKAjFR7 |
|---|---|
| InChI | InChI=1S/C35H51FO3/c1-22(2)8-7-9-23(3)28-16-17-29-27-15-12-25-20-31(37)35(32(38)39-6,24-10-13-26(36)14-11-24)21-34(25,5)30(27)18-19-33(28,29)4/h10-11,13-14,22-23,25,27-30H,7-9,12,15-21H2,1-6H3/t23-,25+,27+,28-,29+,30+,33-,34+,35-/m1/s1 |
| InChIKey | HJGXBTLFPSAYLL-HIPSDGRQSA-N |
| Mol Weight | 538.8 g/mol |
| Molecular Formula | C35H51FO3 |
| Exact Mass | 538.382224 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | Kc45OR986op |
|---|---|
| Name | Cholestane-2-carboxylic acid, 2-(4-fluorophenyl)-3-oxo-, methyl ester, (2.beta.,5.alpha.)- |
| Alternate Name(s) | Methyl (2beta,5alpha)-2-(4-fluorophenyl)-3-oxocholestane-2-carboxylate Methyl 2.alpha.-(p-fluorophenyl)-3-oxo-5.alpha.-cholestane-2.beta.-carboxylate |
| CAS Registry Number | 74851-69-7 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C35H51FO3 |
| InChI | InChI=1S/C35H51FO3/c1-22(2)8-7-9-23(3)28-16-17-29-27-15-12-25-20-31(37)35(32(38)39-6,24-10-13-26(36)14-11-24)21-34(25,5)30(27)18-19-33(28,29)4/h10-11,13-14,22-23,25,27-30H,7-9,12,15-21H2,1-6H3/t23-,25+,27+,28-,29+,30+,33-,34+,35-/m1/s1 |
| InChIKey | HJGXBTLFPSAYLL-HIPSDGRQSA-N |
| Molecular Weight | 538.788 g/mol |
| SMILES | [C@@]1(C(C[C@]2([C@](C1)([C@@]1([C@@]([C@@]3(CC[C@@]([C@]3(CC1)C)([C@@](CCCC(C)C)(C)[H])[H])[H])([H])CC2)[H])C)[H])=O)(C(=O)OC)c1ccc(cc1)F |
| SPLASH | splash10-000i-2002090000-b9552cee1c802b64d8d5 |
| Source of Spectrum | B-33-120-0 |
| Wiley ID | 1404405 |