PKS
Summary
| Name: | 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol |
| Formula: | C24 H35 N O3 |
| Formal charge: | 0 |
| Formula weight: | 385.54 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraen-1-yl]-6-methoxy-3-methylpyridin-4-ol |
| OpenEye OEToolkits | 2.0.7 | 6-methoxy-3-methyl-2-[(2~{E},5~{E},7~{E},9~{R},10~{R},11~{E})-3,7,9,11-tetramethyl-10-oxidanyl-trideca-2,5,7,11-tetraenyl]pyridin-4-ol |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C(O)C(C)=[C@H]C)\C=C(\C=C\CC(=[C@H]Cc1nc(cc(O)c1C)OC)C)C |
| InChI | InChI | 1.03 | InChI=1S/C24H35NO3/c1-8-18(4)24(27)19(5)14-17(3)11-9-10-16(2)12-13-21-20(6)22(26)15-23(25-21)28-7/h8-9,11-12,14-15,19,24,27H,10,13H2,1-7H3,(H,25,26)/b11-9+,16-12+,17-14+,18-8+/t19-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | RESCEXRHBPSAAM-HWMDAMIQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(O)c(C)c(C/C=C(C)/C/C=C/C(C)=C/[C@@H](C)[C@@H](O)/C(C)=C/C)n1 |
| SMILES | CACTVS | 3.385 | COc1cc(O)c(C)c(CC=C(C)CC=CC(C)=C[CH](C)[CH](O)C(C)=CC)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/Cc1c(c(cc(n1)OC)O)C)/C)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=C(C)C(C(C)C=C(C)C=CCC(=CCc1c(c(cc(n1)OC)O)C)C)O |
