A1EAW
Summary
| Name: | ~{N}2,~{N}9-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]-1,10-phenanthroline-2,9-dicarboxamide |
| Formula: | C34 H46 N4 O16 |
| Formal charge: | 0 |
| Formula weight: | 766.746 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | ~{N}2,~{N}9-bis[2-[2-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyethoxy]ethyl]-1,10-phenanthroline-2,9-dicarboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C34H46N4O16/c39-15-21-25(41)27(43)29(45)33(53-21)51-13-11-49-9-7-35-31(47)19-5-3-17-1-2-18-4-6-20(38-24(18)23(17)37-19)32(48)36-8-10-50-12-14-52-34-30(46)28(44)26(42)22(16-40)54-34/h1-6,21-22,25-30,33-34,39-46H,7-16H2,(H,35,47)(H,36,48)/t21-,22-,25-,26-,27+,28+,29+,30+,33+,34+/m1/s1 |
| InChIKey | InChI | 1.06 | OKAYCRSCTNGBEC-RYKYLIPQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC[C@H]1O[C@H](OCCOCCNC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)NCCOCCO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H](O)[C@@H]1O |
| SMILES | CACTVS | 3.385 | OC[CH]1O[CH](OCCOCCNC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)NCCOCCO[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O)[CH](O)[CH](O)[CH]1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2ccc(nc2c3c1ccc(n3)C(=O)NCCOCCO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)NCCOCCO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2ccc(nc2c3c1ccc(n3)C(=O)NCCOCCOC4C(C(C(C(O4)CO)O)O)O)C(=O)NCCOCCOC5C(C(C(C(O5)CO)O)O)O |
