8TE
Summary
| Name: | p-Methylphosphonatocalix[4]arene |
| Formula: | C32 H36 O16 P4 |
| Formal charge: | 0 |
| Formula weight: | 800.514 Da |
| Component type: | NON-POLYMER |
| Ambiguous Chemistry Warning: | The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution. |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C32H36O16P4/c33-29-21-1-17(13-49(37,38)39)2-22(29)10-24-5-19(15-51(43,44)45)6-27(31(24)35)12-28-8-20(16-52(46,47)48)7-26(32(28)36)11-25-4-18(14-50(40,41)42)3-23(9-21)30(25)34/h1-8,33-36H,9-16H2,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48) |
| InChIKey | InChI | 1.03 | HXGDFDVLRPRMJW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1c2Cc3cc(C[P](O)(O)=O)cc(Cc4cc(C[P](O)(O)=O)cc(Cc5cc(C[P](O)(O)=O)cc(Cc1cc(C[P](O)(O)=O)c2)c5O)c4O)c3O |
| SMILES | CACTVS | 3.385 | Oc1c2Cc3cc(C[P](O)(O)=O)cc(Cc4cc(C[P](O)(O)=O)cc(Cc5cc(C[P](O)(O)=O)cc(Cc1cc(C[P](O)(O)=O)c2)c5O)c4O)c3O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)O)CP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O)O)CP(=O)(O)O |
