| SpectraBase Compound ID | 6aJAOS8UH9J |
|---|---|
| InChI | InChI=1S/C33H46O6S/c1-20(35)39-23-14-15-32(2)22(17-23)10-11-25-27-13-12-26(33(27,3)30(36)18-28(25)32)21(19-34)16-29(31(37)38-4)40-24-8-6-5-7-9-24/h5-9,19,21-23,25-30,36H,10-18H2,1-4H3/t21-,22-,23+,25+,26-,27+,28+,29+,30+,32+,33-/m1/s1 |
| InChIKey | ZFDDICCNAXAZMD-FOOJXWHKSA-N |
| Mol Weight | 570.8 g/mol |
| Molecular Formula | C33H46O6S |
| Exact Mass | 570.30151 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 5eAftfLOLb8 |
|---|---|
| Name | Cholan-24-oic acid, 3-(acetyloxy)-12-hydroxy-21-oxo-23-(phenylthio)-, methyl ester, (3.beta.,5.beta.,12.alpha.,23S)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 570.301510369 u |
| Formula | C33H46O6S |
| InChI | InChI=1S/C33H46O6S/c1-20(35)39-23-14-15-32(2)22(17-23)10-11-25-27-13-12-26(33(27,3)30(36)18-28(25)32)21(19-34)16-29(31(37)38-4)40-24-8-6-5-7-9-24/h5-9,19,21-23,25-30,36H,10-18H2,1-4H3/t21-,22-,23+,25+,26-,27+,28+,29+,30+,32+,33-/m1/s1 |
| InChIKey | ZFDDICCNAXAZMD-FOOJXWHKSA-N |
| Molecular Weight | 570.785 g/mol |
| SMILES | [C@@]12([C@]([C@@]3(CC[C@]4([C@@]([C@]3(C[C@@]2(O)[H])[H])(CC[C@](OC(=O)C)(C4)[H])C)[H])[H])(CC[C@@]1([C@](C[C@@](C(=O)OC)(SC=1C=CC=CC1)[H])(C=O)[H])[H])[H])C |