A1JGZ
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]-3-oxidanyl-pyrazine-2-carboxamide |
| Formula: | C26 H31 N5 O8 |
| Formal charge: | 0 |
| Formula weight: | 541.553 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]-3-oxidanyl-pyrazine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H31N5O8/c1-5-13(2)21-26(37)38-15(4)18(31-24(35)19-22(33)29-10-9-28-19)23(34)30-17(11-16-7-6-8-27-12-16)20(32)14(3)25(36)39-21/h6-10,12,14-15,17-18,20,32H,5,11H2,1-4H3,(H,29,33)(H,30,34)(H,31,35)/b21-13- |
| InChIKey | InChI | 1.06 | YONUESXBMZATMJ-BKUYFWCQSA-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)c3nccnc3O)[C@@H](C)OC1=O |
| SMILES | CACTVS | 3.385 | CCC(C)=C1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3nccnc3O)[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(nccn3)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(nccn3)O)C)C |
