A1IXG
Summary
| Name: | phosphated-cyclotrixylohydroquinoylene |
| Formula: | C27 H27 O12 P3 |
| Formal charge: | 0 |
| Formula weight: | 636.417 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 | 1.06 | InChI=1S/C27H27O12P3/c1-10-11(2)23-17-8-19-21-9-20-18-7-16(17)22(10)34-40(28,29)36-24(18)12(3)13(4)26(20)38-42(32,33)39-27(21)15(6)14(5)25(19)37-41(30,31)35-23/h7-9H2,1-6H3,(H,28,29)(H,30,31)(H,32,33) |
| InChIKey | InChI | 1.06 | NGGZXQPIFFAJMJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(C)c2O[P](O)(=O)Oc3c(C)c(C)c4O[P](O)(=O)Oc5c(C)c(C)c6O[P](O)(=O)Oc1c7Cc6c5Cc4c3Cc27 |
| SMILES | CACTVS | 3.385 | Cc1c(C)c2O[P](O)(=O)Oc3c(C)c(C)c4O[P](O)(=O)Oc5c(C)c(C)c6O[P](O)(=O)Oc1c7Cc6c5Cc4c3Cc27 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2c3c4c1OP(=O)(Oc5c(c(c6c(c5C4)Cc7c(c(c(c(c7OP(=O)(O6)O)C)C)OP(=O)(O2)O)C3)C)C)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2c3c4c1OP(=O)(Oc5c(c(c6c(c5C4)Cc7c(c(c(c(c7OP(=O)(O6)O)C)C)OP(=O)(O2)O)C3)C)C)O)C |
