| SpectraBase Compound ID | IngGUP0YZlf |
|---|---|
| InChI | InChI=1S/C38H59NO4S/c1-26(2)9-8-10-27(3)33-17-18-34-32-16-13-29-25-31(19-21-37(29,4)35(32)20-22-38(33,34)5)43-36(40)28-11-14-30(15-12-28)39-23-6-7-24-44(39,41)42/h11-12,14-15,26-27,29,31-35H,6-10,13,16-25H2,1-5H3/t27-,29-,31+,32+,33-,34+,35+,37+,38-/m1/s1 |
| InChIKey | SGSQNSWKZDTUCC-UPQWPXRPSA-N |
| Mol Weight | 626.0 g/mol |
| Molecular Formula | C38H59NO4S |
| Exact Mass | 625.416481 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FnyeOSOisyj |
|---|---|
| Name | Cholestan-3beta-ol, p-(tetrahydro-2H-1,2-thiazin-2-yl)benzoate, S,S-dioxide |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 625.416480554 u |
| Formula | C38H59NO4S |
| InChI | InChI=1S/C38H59NO4S/c1-26(2)9-8-10-27(3)33-17-18-34-32-16-13-29-25-31(19-21-37(29,4)35(32)20-22-38(33,34)5)43-36(40)28-11-14-30(15-12-28)39-23-6-7-24-44(39,41)42/h11-12,14-15,26-27,29,31-35H,6-10,13,16-25H2,1-5H3/t27-,29-,31+,32+,33-,34+,35+,37+,38-/m1/s1 |
| InChIKey | SGSQNSWKZDTUCC-UPQWPXRPSA-N |
| Molecular Weight | 625.953 g/mol |
| SMILES | C=1C(=CC=C(C1)N1S(CCCC1)(=O)=O)C(O[C@@]1(C[C@]2(CC[C@]3([C@@]4(CC[C@@]([C@]4(CC[C@@]3([C@]2(CC1)C)[H])C)([C@@](CCCC(C)C)(C)[H])[H])[H])[H])[H])[H])=O |