DWE
Summary
| Name: | [2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid |
| Formula: | C50 H66 N6 O20 P2 |
| Formal charge: | 0 |
| Formula weight: | 1133.035 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | [2-[2-oxidanylidene-2-[[3-[2-[2-[2-[3-oxidanylidene-3-[2-[3-[2-[2-[2-[[4-[2-(2-phosphonophenoxy)ethanoylamino]phenyl]carbonylamino]ethoxy]ethoxy]ethoxy]propanoylamino]ethylamino]propoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]amino]ethoxy]phenyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C50H66N6O20P2/c57-45(16-22-69-26-30-73-32-28-71-24-20-53-49(61)37-12-14-39(15-13-37)55-47(59)35-75-41-8-1-3-10-43(41)77(63,64)65)51-18-19-52-46(58)17-23-70-27-31-74-33-29-72-25-21-54-50(62)38-6-5-7-40(34-38)56-48(60)36-76-42-9-2-4-11-44(42)78(66,67)68/h1-15,34H,16-33,35-36H2,(H,51,57)(H,52,58)(H,53,61)(H,54,62)(H,55,59)(H,56,60)(H2,63,64,65)(H2,66,67,68) |
| InChIKey | InChI | 1.03 | IJJNCSHPFORWPU-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3 |
| SMILES | CACTVS | 3.385 | O[P](O)(=O)c1ccccc1OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(NC(=O)COc4ccccc4[P](O)(O)=O)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(c(c1)OCC(=O)Nc2ccc(cc2)C(=O)NCCOCCOCCOCCC(=O)NCCNC(=O)CCOCCOCCOCCNC(=O)c3cccc(c3)NC(=O)COc4ccccc4P(=O)(O)O)P(=O)(O)O |
