| SpectraBase Compound ID | Hot8MZ2iM86 |
|---|---|
| InChI | InChI=1S/C28H42O6S/c1-18-4-7-21(8-5-18)35(32,33)34-17-25(30)28(31)15-12-24-22-9-6-19-16-20(29)10-13-26(19,2)23(22)11-14-27(24,28)3/h4-5,7-8,19-20,22-25,29-31H,6,9-17H2,1-3H3/t19-,20-,22-,23+,24+,25-,26+,27+,28+/m1/s1 |
| InChIKey | IKKNGVHYZBHCAZ-CBFUVBISSA-N |
| Mol Weight | 506.7 g/mol |
| Molecular Formula | C28H42O6S |
| Exact Mass | 506.27021 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | DE7EpwU1aHm |
|---|---|
| Name | 5Beta-pregnane-3alpha,17,20BETA,21-tetrol, 21-(p-toluenesulfonate) |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 506.270210240 u |
| Formula | C28H42O6S |
| InChI | InChI=1S/C28H42O6S/c1-18-4-7-21(8-5-18)35(32,33)34-17-25(30)28(31)15-12-24-22-9-6-19-16-20(29)10-13-26(19,2)23(22)11-14-27(24,28)3/h4-5,7-8,19-20,22-25,29-31H,6,9-17H2,1-3H3/t19-,20-,22-,23+,24+,25-,26+,27+,28+/m1/s1 |
| InChIKey | IKKNGVHYZBHCAZ-CBFUVBISSA-N |
| Molecular Weight | 506.698 g/mol |
| SMILES | O[C@@]([C@@]1([C@]2(CC[C@@]3([C@]4(CC[C@](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])(O)[H])C)[H])C)O)(COS(=O)(=O)C=1C=CC(=CC1)C)[H] |