A1JGY
Summary
| Name: | ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-chloranyl-3-oxidanyl-pyridine-2-carboxamide |
| Formula: | C27 H31 Cl N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 575.01 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}-[(2~{Z},5~{R},6~{S},9~{S},10~{S},11~{R})-2-butan-2-ylidene-5,11-dimethyl-10-oxidanyl-3,7,12-tris(oxidanylidene)-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-4-chloranyl-3-oxidanyl-pyridine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H31ClN4O8/c1-5-13(2)23-27(38)39-15(4)19(32-25(36)20-22(34)17(28)8-10-30-20)24(35)31-18(11-16-7-6-9-29-12-16)21(33)14(3)26(37)40-23/h6-10,12,14-15,18-19,21,33-34H,5,11H2,1-4H3,(H,31,35)(H,32,36)/b23-13- |
| InChIKey | InChI | 1.06 | NUJGMBMWTLDLIX-QRVIBDJDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC(/C)=C1\OC(=O)[C@H](C)[C@H](O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)c3nccc(Cl)c3O)[C@@H](C)OC1=O |
| SMILES | CACTVS | 3.385 | CCC(C)=C1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3nccc(Cl)c3O)[CH](C)OC1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC/C(=C\1/C(=O)O[C@@H]([C@@H](C(=O)N[C@H]([C@H]([C@H](C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3c(c(ccn3)Cl)O)C)/C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(=C1C(=O)OC(C(C(=O)NC(C(C(C(=O)O1)C)O)Cc2cccnc2)NC(=O)c3c(c(ccn3)Cl)O)C)C |
