5WP
Summary
| Name: | Rifampin-phosphate |
| Formula: | C43 H69 N4 O14 P |
| Formal charge: | 0 |
| Formula weight: | 897 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/C43H69N4O14P/c1-11-58-41-28(7)37(50)33-31-21-30(22-44-47-18-16-46(9)17-19-47)35(38(33)51)45-42(52)24(3)14-12-13-23(2)39(61-62(54,55)56)26(5)36(49)27(6)40(60-29(8)48)25(4)32(57-10)15-20-59-43(53)34(31)41/h12-13,15,20-21,23-27,29,32,36,39-40,43-44,48-51,53H,11,14,16-19,22H2,1-10H3,(H,45,52)(H2,54,55,56)/b13-12+,20-15+/t23-,24+,25-,26-,27+,29+,32+,36-,39+,40-,43-/m1/s1 |
| InChIKey | InChI | 1.03 | BCZNICVDDJLKHF-XVSBWFCFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1c(C)c(O)c2c(O)c3NC(=O)[C@@H](C)C/C=C/[C@@H](C)[C@H](O[P](O)(O)=O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O[C@@H](C)O)[C@H](C)[C@@H](OC)/C=C/O[C@@H](O)c1c2cc3CNN4CCN(C)CC4 |
| SMILES | CACTVS | 3.385 | CCOc1c(C)c(O)c2c(O)c3NC(=O)[CH](C)CC=C[CH](C)[CH](O[P](O)(O)=O)[CH](C)[CH](O)[CH](C)[CH](O[CH](C)O)[CH](C)[CH](OC)C=CO[CH](O)c1c2cc3CNN4CCN(C)CC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CCOc1c(c(c2c3c1[C@@H](O/C=C/[C@@H]([C@H]([C@H]([C@H]([C@@H]([C@H]([C@H]([C@@H](/C=C/C[C@@H](C(=O)Nc(c2O)c(c3)CNN4CCN(CC4)C)C)C)OP(=O)(O)O)C)O)C)O[C@@H](C)O)C)OC)O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | CCOc1c(c(c2c3c1C(OC=CC(C(C(C(C(C(C(C(C=CCC(C(=O)Nc(c2O)c(c3)CNN4CCN(CC4)C)C)C)OP(=O)(O)O)C)O)C)OC(C)O)C)OC)O)O)C |
