| SpectraBase Compound ID | AuEz0IN0doU |
|---|---|
| InChI | InChI=1S/C29H45NO5S/c1-17-9-8-10-18(2)13-20(4)28(33)22(6)29(34)21(5)25(31)15-27(32)35-26(12-11-17)19(3)14-24-16-36-23(7)30-24/h11,14,16,18,20-22,25-26,28,31,33H,8-10,12-13,15H2,1-7H3/b17-11-,19-14+/t18?,20-,21?,22+,25-,26-,28-/m0/s1 |
| InChIKey | LUSOGNSOTZPASB-MHIRMNDESA-N |
| Mol Weight | 519.7 g/mol |
| Molecular Formula | C29H45NO5S |
| Exact Mass | 519.301845 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | I9UC9hOOicG |
|---|---|
| Name | Epothilone I6 |
| Appearance | Colorless amorphous solid |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C29H45NO5S |
| InChI | InChI=1S/C29H45NO5S/c1-17-9-8-10-18(2)13-20(4)28(33)22(6)29(34)21(5)25(31)15-27(32)35-26(12-11-17)19(3)14-24-16-36-23(7)30-24/h11,14,16,18,20-22,25-26,28,31,33H,8-10,12-13,15H2,1-7H3/b17-11-,19-14+/t18?,20-,21?,22+,25-,26-,28-/m0/s1 |
| InChIKey | LUSOGNSOTZPASB-MHIRMNDESA-N |
| Instrument Name | Finnigan MAT 95 |
| Ionization Type | EI |
| Literature Reference DOI | 10.1021/np000629f |
| Molecular Weight | 519.741 g/mol |
| Optical Rotation | [a]D22 = -40 (c = 0.35, MeOH) |
| Reported Formula | C29H45NO5S |
| 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(=C\c1csc(n1)C)C)[H])=O)[H] |
| SPLASH | splash10-014i-0921000000-e4bdd860a0095981f4fe |
| Source of Spectrum | G4-64-855-35 |
| Wiley ID | 1883263 |