| SpectraBase Compound ID | BJM2SsEl2o5 |
|---|---|
| InChI | InChI=1S/C36H55Cl5O4Si2/c1-20(10-15-28(42)43-34-32(40)30(38)29(37)31(39)33(34)41)24-13-14-25-23-12-11-21-18-22(44-46(4,5)6)16-17-35(21,2)26(23)19-27(36(24,25)3)45-47(7,8)9/h20-27H,10-19H2,1-9H3/t20-,21-,22-,23+,24-,25+,26+,27+,35+,36-/m1/s1 |
| InChIKey | SHRKOHQEWFTVTH-ICGGRRSYSA-N |
| Mol Weight | 785.3 g/mol |
| Molecular Formula | C36H55Cl5O4Si2 |
| Exact Mass | 782.208152 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IoCK4Sbjvn7 |
|---|---|
| Name | 3.alpha.,12.alpha.-bis(Trimethylsilyl)deoxycholic acid-pentachlorophenyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 782.208151817 u |
| Formula | C36H55Cl5O4Si2 |
| InChI | InChI=1S/C36H55Cl5O4Si2/c1-20(10-15-28(42)43-34-32(40)30(38)29(37)31(39)33(34)41)24-13-14-25-23-12-11-21-18-22(44-46(4,5)6)16-17-35(21,2)26(23)19-27(36(24,25)3)45-47(7,8)9/h20-27H,10-19H2,1-9H3/t20-,21-,22-,23+,24-,25+,26+,27+,35+,36-/m1/s1 |
| InChIKey | SHRKOHQEWFTVTH-ICGGRRSYSA-N |
| Molecular Weight | 785.267 g/mol |
| SMILES | C=1(C(=C(Cl)C(=C(C1Cl)Cl)Cl)Cl)OC(=O)CC[C@]([C@@]1([C@@]2([C@@]([C@@]3(CC[C@]4([C@@]([C@]3(C[C@@]2(O[Si](C)(C)C)[H])[H])(CC[C@@](O[Si](C)(C)C)(C4)[H])C)[H])[H])([H])CC1)C)[H])(C)[H] |