T3Y
Summary
| Name: | 25,26,27,28-tetrahydroxypentacyclo[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-5,11,17,23-tetrasulfonic acid |
| Synonyms: | 5,11,17,23-tetra-sulphonato-calix[4]arene-25,26,27,28-tetrol |
| Formula: | C28 H24 O16 S4 |
| Formal charge: | 0 |
| Formula weight: | 744.741 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 25,26,27,28-tetrahydroxypentacyclo[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-5,11,17,23-tetrasulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(O)c1cc5c(O)c(c1)Cc2c(O)c(cc(c2)S(=O)(=O)O)Cc3c(O)c(cc(c3)S(=O)(=O)O)Cc4cc(cc(c4O)C5)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44) |
| InChIKey | InChI | 1.03 | JFYBCAFLVNKHHG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.370 | Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O |
