A1JG0
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]-2,3-bis(oxidanyl)benzamide |
| Formula: | C28 H33 N3 O9 |
| Formal charge: | 0 |
| Formula weight: | 555.576 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]-2,3-bis(oxidanyl)benzamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C28H33N3O9/c1-5-14(2)24-28(38)39-16(4)21(31-25(35)18-9-6-10-20(32)23(18)34)26(36)30-19(12-17-8-7-11-29-13-17)22(33)15(3)27(37)40-24/h6-11,13,15-16,19,21-22,32-34H,5,12H2,1-4H3,(H,30,36)(H,31,35)/b24-14- |
| InChIKey | InChI | 1.06 | IJTJSDNFFYBIKM-OYKKKHCWSA-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)c3cccc(O)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)c3cccc(O)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)c3cccc(c3O)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)c3cccc(c3O)O)C)C |
