A1JG1
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-oxidanyl-pyridine-3-carboxamide |
| Formula: | C27 H32 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 540.565 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-oxidanyl-pyridine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C27H32N4O8/c1-5-14(2)23-27(37)38-16(4)21(31-24(34)18-13-29-10-8-20(18)32)25(35)30-19(11-17-7-6-9-28-12-17)22(33)15(3)26(36)39-23/h6-10,12-13,15-16,19,21-22,33H,5,11H2,1-4H3,(H,29,32)(H,30,35)(H,31,34)/b23-14- |
| InChIKey | InChI | 1.06 | BQKPQROCFQELBJ-UCQKPKSFSA-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)c3cnccc3O)[C@@H](C)OC1=O |
| SMILES | CACTVS | 3.385 | CCC(C)=C1OC(=O)[CH](C)[CH](O)[CH](Cc2cccnc2)NC(=O)[CH](NC(=O)c3cnccc3O)[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)c3cnccc3O)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)c3cnccc3O)C)C |
