EP
Summary
| Name: | EPOTHILONE A |
| Formula: | C26 H39 N O6 S |
| Formal charge: | 0 |
| Formula weight: | 493.656 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione |
| OpenEye OEToolkits | 1.5.0 | (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(C)C(O)C(C)CCCC3OC3CC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C |
| InChI | InChI | 1.03 | InChI=1S/C26H39NO6S/c1-14-8-7-9-19-21(32-19)11-20(15(2)10-18-13-34-17(4)27-18)33-23(29)12-22(28)26(5,6)25(31)16(3)24(14)30/h10,13-14,16,19-22,24,28,30H,7-9,11-12H2,1-6H3/b15-10+/t14-,16+,19+,20-,21-,22-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | HESCAJZNRMSMJG-KKQRBIROSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCC[C@H]2O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(/C)=C/c3csc(C)n3 |
| SMILES | CACTVS | 3.385 | C[CH]1CCC[CH]2O[CH]2C[CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc3csc(C)n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | Cc1nc(cs1)/C=C(\C)/[C@@H]2C[C@H]3[C@H](O3)CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C |
| SMILES | OpenEye OEToolkits | 1.7.5 | Cc1nc(cs1)C=C(C)C2CC3C(O3)CCCC(C(C(C(=O)C(C(CC(=O)O2)O)(C)C)C)O)C |
