EPD
Summary
| Name: | EPOTHILONE D |
| Formula: | C27 H41 N O5 S |
| Formal charge: | 0 |
| Formula weight: | 491.683 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]oxacyclohexadec-13-ene-2,6-dione |
| OpenEye OEToolkits | 1.5.0 | (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C1C(C)C(O)C(C)CCCC(=CCC(OC(=O)CC(O)C1(C)C)/C(=C/c2nc(sc2)C)C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 |
| InChIKey | InChI | 1.03 | XOZIUKBZLSUILX-GIQCAXHBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCC(=C\C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)\C(C)=C\c2csc(C)n2)/C |
| SMILES | CACTVS | 3.385 | C[CH]1CCCC(=CC[CH](OC(=O)C[CH](O)C(C)(C)C(=O)[CH](C)[CH]1O)C(C)=Cc2csc(C)n2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | Cc1nc(cs1)/C=C(\C)/[C@@H]2C/C=C(\CCC[C@@H]([C@@H]([C@H](C(=O)C([C@H](CC(=O)O2)O)(C)C)C)O)C)/C |
| SMILES | OpenEye OEToolkits | 1.7.5 | Cc1nc(cs1)C=C(C)C2CC=C(CCCC(C(C(C(=O)C(C(CC(=O)O2)O)(C)C)C)O)C)C |
