H78
Summary
| Name: | [1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino]phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid |
| Formula: | C34 H36 N2 O18 P4 S2 |
| Formal charge: | 0 |
| Formula weight: | 948.677 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {benzene-1,3-diylbis[sulfonyliminobiphenyl-3',3-diyl(1-hydroxyethane-2,1,1-triyl)]}tetrakis(phosphonic acid) |
| OpenEye OEToolkits | 1.7.6 | [1-oxidanyl-2-[3-[3-[[3-[[3-[3-(2-oxidanyl-2,2-diphosphono-ethyl)phenyl]phenyl]sulfamoyl]phenyl]sulfonylamino]phenyl]phenyl]-1-phosphono-ethyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(Nc2cc(c1cccc(c1)CC(O)(P(=O)(O)O)P(=O)(O)O)ccc2)c3cccc(c3)S(=O)(=O)Nc5cc(c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O)ccc5 |
| InChI | InChI | 1.03 | InChI=1S/C34H36N2O18P4S2/c37-33(55(39,40)41,56(42,43)44)21-23-6-1-8-25(16-23)27-10-3-12-29(18-27)35-59(51,52)31-14-5-15-32(20-31)60(53,54)36-30-13-4-11-28(19-30)26-9-2-7-24(17-26)22-34(38,57(45,46)47)58(48,49)50/h1-20,35-38H,21-22H2,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50) |
| InChIKey | InChI | 1.03 | UKSQFLAKPJZXNT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3cccc(c3)[S](=O)(=O)Nc4cccc(c4)c5cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c5)c2)([P](O)(O)=O)[P](O)(O)=O |
| SMILES | CACTVS | 3.385 | OC(Cc1cccc(c1)c2cccc(N[S](=O)(=O)c3cccc(c3)[S](=O)(=O)Nc4cccc(c4)c5cccc(CC(O)([P](O)(O)=O)[P](O)(O)=O)c5)c2)([P](O)(O)=O)[P](O)(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)c2cccc(c2)NS(=O)(=O)c3cccc(c3)S(=O)(=O)Nc4cccc(c4)c5cccc(c5)CC(O)(P(=O)(O)O)P(=O)(O)O)CC(O)(P(=O)(O)O)P(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(cc(c1)c2cccc(c2)NS(=O)(=O)c3cccc(c3)S(=O)(=O)Nc4cccc(c4)c5cccc(c5)CC(O)(P(=O)(O)O)P(=O)(O)O)CC(O)(P(=O)(O)O)P(=O)(O)O |
