| SpectraBase Compound ID | 72AVgxnlBeh |
|---|---|
| InChI | InChI=1S/C28H43NO5S/c1-18-13-11-9-7-8-10-12-14-23(19(2)15-22-17-35-21(4)29-22)34-25(31)16-24(30)28(5,6)27(33)20(3)26(18)32/h10,12,15,17-18,20,23-24,26,30,32H,7-9,11,13-14,16H2,1-6H3/b12-10-,19-15+/t18-,20?,23-,24-,26?/m0/s1 |
| InChIKey | MLQWYAQKRLGGTG-WZSXUTNDSA-N |
| Mol Weight | 505.7 g/mol |
| Molecular Formula | C28H43NO5S |
| Exact Mass | 505.286195 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | FzZTQm05YA2 |
|---|---|
| Name | Epothilone i-1 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H43NO5S |
| InChI | InChI=1S/C28H43NO5S/c1-18-13-11-9-7-8-10-12-14-23(19(2)15-22-17-35-21(4)29-22)34-25(31)16-24(30)28(5,6)27(33)20(3)26(18)32/h10,12,15,17-18,20,23-24,26,30,32H,7-9,11,13-14,16H2,1-6H3/b12-10-,19-15+/t18-,20?,23-,24-,26?/m0/s1 |
| InChIKey | MLQWYAQKRLGGTG-WZSXUTNDSA-N |
| Molecular Weight | 505.714 g/mol |
| SMILES | OC1C(C(C([C@](CC(O[C@@](C\C=C/CCCCC[C@@]1(C)[H])(\C(=C\c1nc(C)sc1)C)[H])=O)(O)[H])(C)C)=O)C |
| SPLASH | splash10-014i-0901000000-f79a99b5ff8065140d8c |
| Source of Spectrum | G4-64-855-30 |
| Wiley ID | 1609158 |