| SpectraBase Compound ID | HpdMDFlMr19 |
|---|---|
| InChI | InChI=1S/C35H50O2S/c1-24(13-18-32(33(2,3)37-7)38-27-11-9-8-10-12-27)29-16-17-30-28-15-14-25-23-26(36-6)19-21-34(25,4)31(28)20-22-35(29,30)5/h8-14,18,26,28-31H,15-17,19-23H2,1-7H3/b24-13+,32-18+/t26-,28-,29+,30-,31-,34-,35+/m0/s1 |
| InChIKey | XOZIFHNXIIYFRQ-UQZODIHXSA-N |
| Mol Weight | 534.8 g/mol |
| Molecular Formula | C35H50O2S |
| Exact Mass | 534.353152 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 | 6Pn1g3ro5U |
|---|---|
| Name | 3.beta.,25-Dimethoxy-24-(phenylthio)-cholesta-5,20(22),23-triene |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 534.353152022 u |
| Formula | C35H50O2S |
| InChI | InChI=1S/C35H50O2S/c1-24(13-18-32(33(2,3)37-7)38-27-11-9-8-10-12-27)29-16-17-30-28-15-14-25-23-26(36-6)19-21-34(25,4)31(28)20-22-35(29,30)5/h8-14,18,26,28-31H,15-17,19-23H2,1-7H3/b24-13+,32-18+/t26-,28-,29+,30-,31-,34-,35+/m0/s1 |
| InChIKey | XOZIFHNXIIYFRQ-UQZODIHXSA-N |
| Molecular Weight | 534.843 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC=C4[C@@]([C@]3(CC2)[H])(CC[C@](OC)(C4)[H])C)[H])(CC[C@@]1(\C(=C\C=C/(SC=1C=CC=CC1)C(OC)(C)C)C)[H])[H])C |