| SpectraBase Compound ID | Ip7FyWdUpwc |
|---|---|
| InChI | InChI=1S/C30H47NO5S/c1-18-10-9-11-19(2)14-21(4)28(34)22(5)29(35)30(7,8)26(32)16-27(33)36-25(13-12-18)20(3)15-24-17-37-23(6)31-24/h12,15,17,19,21-22,25-26,28,32,34H,9-11,13-14,16H2,1-8H3/b18-12-,20-15+/t19?,21-,22+,25-,26-,28-/m0/s1 |
| InChIKey | SHWUXGHQECDXLJ-MUMHOSTJSA-N |
| Mol Weight | 533.8 g/mol |
| Molecular Formula | C30H47NO5S |
| Exact Mass | 533.317495 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | JhsDZXBgbZx |
|---|---|
| Name | Epothilone I3 |
| Appearance | Colorless amorphous solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C30H47NO5S |
| InChI | InChI=1S/C30H47NO5S/c1-18-10-9-11-19(2)14-21(4)28(34)22(5)29(35)30(7,8)26(32)16-27(33)36-25(13-12-18)20(3)15-24-17-37-23(6)31-24/h12,15,17,19,21-22,25-26,28,32,34H,9-11,13-14,16H2,1-8H3/b18-12-,20-15+/t19?,21-,22+,25-,26-,28-/m0/s1 |
| InChIKey | SHWUXGHQECDXLJ-MUMHOSTJSA-N |
| Instrument Name | Finnigan MAT 95 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np000629f |
| Molecular Weight | 533.768 g/mol |
| Reported Formula | C30H47NO5S |
| SMILES | O[C@]1(CC(O[C@@](C\C=C/(CCCC(C[C@@]([C@@]([C@](C(C1(C)C)=O)(C)[H])(O)[H])(C)[H])C)C)(\C(=C\c1csc(n1)C)C)[H])=O)[H] |
| SPLASH | splash10-014i-0911010000-2c394603d02937098592 |
| Source of Spectrum | G4-64-855-32 |
| Wiley ID | 1883260 |