| SpectraBase Compound ID | 7Xqt8CJzlnV |
|---|---|
| InChI | InChI=1S/C34H47NO4S/c1-20(10-13-31-35-28-8-6-7-9-30(28)40-31)25-11-12-26-32-27(15-17-34(25,26)5)33(4)16-14-24(38-21(2)36)18-23(33)19-29(32)39-22(3)37/h6-9,20,23-27,29,32H,10-19H2,1-5H3/t20?,23?,24-,25?,26?,27?,29-,32?,33?,34?/m1/s1 |
| InChIKey | LKIFZQLLFSDPKZ-KMBSYTDASA-N |
| Mol Weight | 565.8 g/mol |
| Molecular Formula | C34H47NO4S |
| Exact Mass | 565.32258 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AVKPaI4Jc6G |
|---|---|
| Name | 23-(Benzothiazol-2'-yl)-3.alpha.,7.alpha.-diacetoxynor-cholane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 565.322580167 u |
| Formula | C34H47NO4S |
| InChI | InChI=1S/C34H47NO4S/c1-20(10-13-31-35-28-8-6-7-9-30(28)40-31)25-11-12-26-32-27(15-17-34(25,26)5)33(4)16-14-24(38-21(2)36)18-23(33)19-29(32)39-22(3)37/h6-9,20,23-27,29,32H,10-19H2,1-5H3/t20?,23?,24-,25?,26?,27?,29-,32?,33?,34?/m1/s1 |
| InChIKey | LKIFZQLLFSDPKZ-KMBSYTDASA-N |
| Molecular Weight | 565.813 g/mol |
| SMILES | C12(C(C3C(C4(C(C[C@](OC(=O)C)(CC4)[H])C[C@]3(OC(=O)C)[H])C)CC1)CCC2C(CCC1=NC=2C=CC=CC2S1)C)C |