| SpectraBase Compound ID | Ddq2kIaE5W |
|---|---|
| InChI | InChI=1S/C47H77NO7S/c1-36(2)10-9-11-37(3)42-16-17-43-41-15-14-39-34-40(18-20-46(39,4)44(41)19-21-47(42,43)5)55-45(49)48-22-23-50-24-25-51-26-27-52-28-29-53-30-31-54-32-33-56-35-38-12-7-6-8-13-38/h6-8,12-14,36-37,40-44H,9-11,15-35H2,1-5H3,(H,48,49)/t37-,40?,41?,42-,43?,44?,46+,47-/m1/s1 |
| InChIKey | XJMOPTDLBYHDQU-IKFOWWFOSA-N |
| Mol Weight | 800.2 g/mol |
| Molecular Formula | C47H77NO7S |
| Exact Mass | 799.542075 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KpTKsf3tGFv |
|---|---|
| Name | Cholesteryl N-(17-benzylthio)-3,6,9,12,15-pentaoxaheptadecylurethane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 799.542074990 u |
| Formula | C47H77NO7S |
| InChI | InChI=1S/C47H77NO7S/c1-36(2)10-9-11-37(3)42-16-17-43-41-15-14-39-34-40(18-20-46(39,4)44(41)19-21-47(42,43)5)55-45(49)48-22-23-50-24-25-51-26-27-52-28-29-53-30-31-54-32-33-56-35-38-12-7-6-8-13-38/h6-8,12-14,36-37,40-44H,9-11,15-35H2,1-5H3,(H,48,49)/t37-,40?,41?,42-,43?,44?,46+,47-/m1/s1 |
| InChIKey | XJMOPTDLBYHDQU-IKFOWWFOSA-N |
| Molecular Weight | 800.193 g/mol |
| SMILES | [C@@]12(C(C3CC=C4[C@@](C3CC2)(CCC(OC(=O)NCCOCCOCCOCCOCCOCCSCC2=CC=CC=C2)C4)C)CC[C@@]1([C@@](CCCC(C)C)(C)[H])[H])C |