| SpectraBase Compound ID | JjR6I3ZzBby |
|---|---|
| InChI | InChI=1S/C55H100O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-53(56)57-48-39-41-54(6)47(43-48)35-36-49-51-38-37-50(55(51,7)42-40-52(49)54)45(5)33-34-46(9-2)44(3)4/h35,44-46,48-52H,8-34,36-43H2,1-7H3/t45-,46-,48+,49?,50-,51+,52+,54+,55-/m1/s1 |
| InChIKey | ADKULHNWRYTCMM-BNSIOBQDSA-N |
| Mol Weight | 793.4 g/mol |
| Molecular Formula | C55H100O2 |
| Exact Mass | 792.772332 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CbpkM45GSEi |
|---|---|
| Name | .beta.-Sitosterol cerotate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 792.772332458 u |
| Formula | C55H100O2 |
| InChI | InChI=1S/C55H100O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-53(56)57-48-39-41-54(6)47(43-48)35-36-49-51-38-37-50(55(51,7)42-40-52(49)54)45(5)33-34-46(9-2)44(3)4/h35,44-46,48-52H,8-34,36-43H2,1-7H3/t45-,46-,48+,49?,50-,51+,52+,54+,55-/m1/s1 |
| InChIKey | ADKULHNWRYTCMM-BNSIOBQDSA-N |
| Molecular Weight | 793.403 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)(C4)[H])C)[H])(CC[C@@]1([C@@](CC[C@](C(C)C)(CC)[H])(C)[H])[H])[H])C |