| SpectraBase Compound ID | 6uEWWviFqFa |
|---|---|
| InChI | InChI=1S/C31H42O3S/c1-20(10-15-29(33)35-22-8-6-5-7-9-22)24-13-14-25-23-12-11-21-18-28(34-4)27(32)19-31(21,3)26(23)16-17-30(24,25)2/h5-11,15,20,23-28,32H,12-14,16-19H2,1-4H3/b15-10+/t20-,23?,24-,25?,26+,27?,28-,30-,31+/m1/s1 |
| InChIKey | CIJHOOGSWDLKMG-DVGQADHDSA-N |
| Mol Weight | 494.7 g/mol |
| Molecular Formula | C31H42O3S |
| Exact Mass | 494.285466 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | GTlILGHQO3y |
|---|---|
| Name | S-Phenyl(3.beta.,20S,22E)-20-hydroxy-3-methoxychola-5,22-diene-24-thioate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 494.285466383 u |
| Formula | C31H42O3S |
| InChI | InChI=1S/C31H42O3S/c1-20(10-15-29(33)35-22-8-6-5-7-9-22)24-13-14-25-23-12-11-21-18-28(34-4)27(32)19-31(21,3)26(23)16-17-30(24,25)2/h5-11,15,20,23-28,32H,12-14,16-19H2,1-4H3/b15-10+/t20-,23?,24-,25?,26+,27?,28-,30-,31+/m1/s1 |
| InChIKey | CIJHOOGSWDLKMG-DVGQADHDSA-N |
| Molecular Weight | 494.734 g/mol |
| SMILES | [C@]12(C(=CCC3C4CC[C@@]([C@]4(CC[C@]23[H])C)([C@@](\C=C\C(SC=2C=CC=CC2)=O)(C)[H])[H])C[C@](C(C1)O)(OC)[H])C |