| SpectraBase Compound ID | H2myHWk86hT |
|---|---|
| InChI | InChI=1S/C22H31NO4S/c1-14-9-7-5-6-8-10-20(15(2)11-18-13-28-17(4)23-18)27-21(25)12-19(24)16(3)22(14)26/h6,8,11,13-14,16,19-20,24H,5,7,9-10,12H2,1-4H3/b8-6-,15-11+/t14?,16?,19-,20-/m0/s1 |
| InChIKey | YQYQTGREIHNPDS-COUJODFESA-N |
| Mol Weight | 405.55 g/mol |
| Molecular Formula | C22H31NO4S |
| Exact Mass | 405.19738 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 7SHA17HsU8M |
|---|---|
| Name | Epothilone K |
| Appearance | Colorless amorphous solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C22H31NO4S |
| InChI | InChI=1S/C22H31NO4S/c1-14-9-7-5-6-8-10-20(15(2)11-18-13-28-17(4)23-18)27-21(25)12-19(24)16(3)22(14)26/h6,8,11,13-14,16,19-20,24H,5,7,9-10,12H2,1-4H3/b8-6-,15-11+/t14?,16?,19-,20-/m0/s1 |
| InChIKey | YQYQTGREIHNPDS-COUJODFESA-N |
| Instrument Name | Finnigan MAT 95 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np000629f |
| Molecular Weight | 405.553 g/mol |
| Optical Rotation | [a]D22 = -7 (c = 0.08, MeOH) |
| SMILES | O[C@@]1(C(C(C(CCC\C=C/C[C@](OC(C1)=O)(\C(=C\c1csc(n1)C)C)[H])C)=O)C)[H] |
| SPLASH | splash10-014i-0910100000-33d594bf6382ab0e77a9 |
| Source of Spectrum | G4-64-855-36 |
| Wiley ID | 1883264 |