| SpectraBase Compound ID | CfGMFz5YBjG |
|---|---|
| InChI | InChI=1S/C25H37NO6S/c1-13-7-6-8-20-22(31-20)11-21(14(2)9-18-12-33-17(5)26-18)32-23(28)10-19(27)15(3)25(30)16(4)24(13)29/h9,12-13,15-16,19-22,24,27,29H,6-8,10-11H2,1-5H3/b14-9+/t13-,15?,16+,19-,20+,21-,22-,24-/m0/s1 |
| InChIKey | XBRMHTMQENGRNB-JDFPFZRWSA-N |
| Mol Weight | 479.6 g/mol |
| Molecular Formula | C25H37NO6S |
| Exact Mass | 479.234159 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | BBXavGuOq30 |
|---|---|
| Name | Epothylone A-1 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 479.234159083 u |
| Formula | C25H37NO6S |
| InChI | InChI=1S/C25H37NO6S/c1-13-7-6-8-20-22(31-20)11-21(14(2)9-18-12-33-17(5)26-18)32-23(28)10-19(27)15(3)25(30)16(4)24(13)29/h9,12-13,15-16,19-22,24,27,29H,6-8,10-11H2,1-5H3/b14-9+/t13-,15?,16+,19-,20+,21-,22-,24-/m0/s1 |
| InChIKey | XBRMHTMQENGRNB-JDFPFZRWSA-N |
| Molecular Weight | 479.632 g/mol |
| SMILES | [C@]12(O[C@@]1(CCC[C@@]([C@@]([C@](C(C([C@](CC(O[C@@](C2)(\C(=C\C=1N=C(C)SC1)C)[H])=O)(O)[H])C)=O)(C)[H])(O)[H])(C)[H])[H])[H] |