6M7
Summary
| Name: | octa-anionic calixarene |
| Formula: | C38 H39 As O25 S4 |
| Formal charge: | 0 |
| Formula weight: | 1098.883 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 2,2',2''-{[28-(2-{[hydroxydi(methyl)-lambda~5~-arsanyl]oxy}-2-oxoethoxy)-5,11,17,23-tetrasulfopentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-25,26,27-triyl]tris(oxy)}triacetic acid |
| OpenEye OEToolkits | 3.1.0.0 | 2-[[27-[2-[dimethyl(oxidanyl)-$l^{5}-arsanyl]oxy-2-oxidanylidene-ethoxy]-26,28-bis(2-hydroxy-2-oxoethyloxy)-5,11,17,23-tetrasulfo-25-pentacyclo[19.3.1.1^{3,7}.1^{9,13}.1^{15,19}]octacosa-1(25),3,5,7(28),9,11,13(27),15(26),16,18,21,23-dodecaenyl]oxy]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=S(=O)(O)c1cc2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(c1)c2OCC(=O)O[AsH](C)(C)O)c5OCC(=O)O)S(=O)(=O)O)c4OCC(=O)O)S(=O)(=O)O)c3OCC(=O)O)S(=O)(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C38H39AsO25S4/c1-39(2,47)64-34(46)18-63-38-25-5-23-11-28(66(51,52)53)9-21(36(23)61-16-32(42)43)3-19-7-27(65(48,49)50)8-20(35(19)60-15-31(40)41)4-22-10-29(67(54,55)56)12-24(37(22)62-17-33(44)45)6-26(38)14-30(13-25)68(57,58)59/h7-14,39,47H,3-6,15-18H2,1-2H3,(H,40,41)(H,42,43)(H,44,45)(H,48,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59) |
| InChIKey | InChI | 1.06 | VEMYWEPWJISLAX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[AsH](C)(O)OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | C[AsH](C)(O)OC(=O)COc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5OCC(O)=O)[S](O)(=O)=O)c4OCC(O)=O)[S](O)(=O)=O)c3OCC(O)=O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[AsH](C)(O)OC(=O)COc1c2cc(cc1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | C[AsH](C)(O)OC(=O)COc1c2cc(cc1Cc3cc(cc(c3OCC(=O)O)Cc4cc(cc(c4OCC(=O)O)Cc5cc(cc(c5OCC(=O)O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O |
