| SpectraBase Compound ID | HFnDkRXwC4q |
|---|---|
| InChI | InChI=1S/C33H64O4Si3/c1-23(13-18-31(34)37-40(10,11)12)27-16-17-28-26-15-14-24-21-25(35-38(4,5)6)19-20-32(24,2)29(26)22-30(33(27,28)3)36-39(7,8)9/h23-30H,13-22H2,1-12H3/t23-,24-,25-,26+,27-,28+,29+,30+,32+,33-/m1/s1 |
| InChIKey | GUYGBOQSRRUZIK-MNJGHARQSA-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 | F4CctAS4rtH |
|---|---|
| Name | Deoxycholic 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(13-18-31(34)37-40(10,11)12)27-16-17-28-26-15-14-24-21-25(35-38(4,5)6)19-20-32(24,2)29(26)22-30(33(27,28)3)36-39(7,8)9/h23-30H,13-22H2,1-12H3/t23-,24-,25-,26+,27-,28+,29+,30+,32+,33-/m1/s1 |
| InChIKey | GUYGBOQSRRUZIK-MNJGHARQSA-N |
| Molecular Weight | 609.126 g/mol |
| SMILES | [C@]12(CC[C@](C[C@]2(CC[C@@]2([C@@]1(C[C@@]([C@]1([C@]2(CC[C@@]1([C@@](CCC(O[Si](C)(C)C)=O)(C)[H])[H])[H])C)(O[Si](C)(C)C)[H])[H])[H])[H])(O[Si](C)(C)C)[H])C |