CPO
Summary
| Name: | COPROGEN |
| Formula: | C35 H53 Fe N6 O13 |
| Formal charge: | 0 |
| Formula weight: | 821.673 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 | 1.02 | InChI=1S/C35H53N6O13.Fe/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43;/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48);/q-3;+3/b23-20+,24-21+,25-22+;/t27-,28-,29+;/m0./s1 |
| InChIKey | InChI | 1.02 | FQIVLXIUJLOKPL-FMHWUFKWSA-N |
| SMILES_CANONICAL | CACTVS | 3.352 | CC(=O)N[C@@H]1CCC[N@]2O[Fe]3|45(|O=C(\C=C(/C)CCO)[N@](CCC[C@@H]6NC(=O)[C@H](CCC[N@](O3)C(=O|4)\C=C(C)\CCOC1=O)NC6=O)O5)|O=C2\C=C(C)\CCO |
| SMILES | CACTVS | 3.352 | CC(=O)N[CH]1CCC[N]2O[Fe]3|45(|O=C(C=C(C)CCO)[N](CCC[CH]6NC(=O)[CH](CCC[N](O3)C(=O|4)C=C(C)CCOC1=O)NC6=O)O5)|O=C2C=C(C)CCO |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | C/C/1=C\C2=O[Fe]345(O=C(N(O3)CCC[C@H]6C(=O)N[C@@H](CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCC[C@H](C(=O)OCC1)NC(=O)C)C=C(C)CCO |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC1=CC2=O[Fe]345(O=C(N(O3)CCCC6C(=O)NC(CCCN2O4)C(=O)N6)C=C(C)CCO)O=C(N(O5)CCCC(C(=O)OCC1)NC(=O)C)C=C(C)CCO |
