FCE
Summary
| Name: | FERRICHROME |
| Formula: | C27 H42 Fe N9 O12 |
| Formal charge: | 0 |
| Formula weight: | 740.52 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (cyclo{glycylglycyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithyl-N~5~-(hydroxy-kappaO)-N~5~-[1-(oxo-kappaO)ethyl]-L-ornithylglycyl})iron |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1NCC(=O)NCC(=O)NCC(=O)NC5C(=O)NC3C(=O)NC1CCCN6O[Fe]24(O=C(N(O2)CCC3)C)(O=C(N(O4)CCC5)C)O=C6C |
| InChI | InChI | 1.03 | InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3/t19-,20-,21-;/m0./s1 |
| InChIKey | InChI | 1.03 | GGUNGDGGXMHBMJ-OCIDDWSYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC1=O|[Fe]2|345|O=C(C)[N@@](CCC[C@@H]6NC(=O)[C@H](CCC[N@@](O2)C(=O|3)C)NC(=O)[C@H](CCC[N@@]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5 |
| SMILES | CACTVS | 3.370 | CC1=O|[Fe]2|345|O=C(C)[N](CCC[CH]6NC(=O)[CH](CCC[N](O2)C(=O|3)C)NC(=O)[CH](CCC[N]1O4)NC(=O)CNC(=O)CNC(=O)CNC6=O)O5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CCCN1O5)C(=O)N6)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)C |
