| SpectraBase Compound ID | JSyQAGScFlG |
|---|---|
| InChI | InChI=1S/C28H43NO5S/c1-17-11-9-7-8-10-12-25(18(2)14-23-16-35-22(6)29-23)34-26(31)15-24(30)20(4)28(33)21(5)27(32)19(3)13-17/h8,10,14,16-17,19-21,24-25,27,30,32H,7,9,11-13,15H2,1-6H3/b10-8-,18-14+/t17?,19-,20?,21+,24-,25-,27-/m0/s1 |
| InChIKey | OEKZEWLHYAVWRB-NKTCZFDMSA-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 | Cgb30PAT5XV |
|---|---|
| Name | Epothilone I4 |
| Appearance | Colorless amorphous solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C28H43NO5S |
| InChI | InChI=1S/C28H43NO5S/c1-17-11-9-7-8-10-12-25(18(2)14-23-16-35-22(6)29-23)34-26(31)15-24(30)20(4)28(33)21(5)27(32)19(3)13-17/h8,10,14,16-17,19-21,24-25,27,30,32H,7,9,11-13,15H2,1-6H3/b10-8-,18-14+/t17?,19-,20?,21+,24-,25-,27-/m0/s1 |
| InChIKey | OEKZEWLHYAVWRB-NKTCZFDMSA-N |
| Instrument Name | Finnigan MAT 95 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np000629f |
| Molecular Weight | 505.714 g/mol |
| Optical Rotation | [a]D22 = -51 (c = 0.5, MeOH) |
| Reported Formula | C28H43NO5S |
| SMILES | O[C@]1(CC(O[C@@](C\C=C/CCCC(C[C@@]([C@@]([C@](C(C1C)=O)(C)[H])(O)[H])(C)[H])C)(\C(=C\c1csc(n1)C)C)[H])=O)[H] |
| SPLASH | splash10-014i-0900000000-071d30ce4a028d2d5d94 |
| Source of Spectrum | G4-64-855-33 |
| Wiley ID | 1883261 |