| SpectraBase Compound ID | DH83hA6TKx9 |
|---|---|
| InChI | InChI=1S/C33H64O4Si3/c1-23(13-16-31(34)37-40(10,11)12)26-14-15-27-25-22-30(36-39(7,8)9)29-21-24(35-38(4,5)6)17-19-33(29,3)28(25)18-20-32(26,27)2/h23-30H,13-22H2,1-12H3/t23-,24+,25+,26-,27+,28+,29+,30+,32-,33-/m1/s1 |
| InChIKey | GCJQTKLYMBWCJK-YTWURNTKSA-N |
| Mol Weight | 609.1 g/mol |
| Molecular Formula | C33H64O4Si3 |
| Exact Mass | 608.41124 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JuuV4eC5Hr7 |
|---|---|
| Name | .beta.-Hyodeoxycholic acid, 3tms derivative |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 608.411240142 u |
| Formula | C33H64O4Si3 |
| InChI | InChI=1S/C33H64O4Si3/c1-23(13-16-31(34)37-40(10,11)12)26-14-15-27-25-22-30(36-39(7,8)9)29-21-24(35-38(4,5)6)17-19-33(29,3)28(25)18-20-32(26,27)2/h23-30H,13-22H2,1-12H3/t23-,24+,25+,26-,27+,28+,29+,30+,32-,33-/m1/s1 |
| InChIKey | GCJQTKLYMBWCJK-YTWURNTKSA-N |
| Molecular Weight | 609.126 g/mol |
| SMILES | [C@]1(CC[C@@]2(C)[C@@](C1)([C@](C[C@]1([C@@]3(CC[C@@]([C@@]3(C)CC[C@]21[H])([C@@](CCC(=O)O[Si](C)(C)C)(C)[H])[H])[H])[H])(O[Si](C)(C)C)[H])[H])(O[Si](C)(C)C)[H] |