PFC
Summary
| Name: | PHENYLFERRICROCIN-IRON |
| Formula: | C34 H48 Fe N9 O12 |
| Formal charge: | 0 |
| Formula weight: | 830.643 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/C34H48N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/q-3;+3/t25-,26-,27-,28+;/m0./s1 |
| InChIKey | InChI | 1.06 | CYHYTMBFIKKRSE-OVSNALSBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)[N@@]1CCC[C@@H]2NC(=O)CNC(=O)[C@@H](Cc3ccccc3)NC(=O)CNC(=O)[C@@H]4CCC[N@@](O[Fe](O1)O[N@](CCC[C@H](NC2=O)C(=O)N4)C(=O)C)C(=O)C |
| SMILES | CACTVS | 3.385 | CC(=O)[N]1CCC[CH]2NC(=O)CNC(=O)[CH](Cc3ccccc3)NC(=O)CNC(=O)[CH]4CCC[N](O[Fe](O1)O[N](CCC[CH](NC2=O)C(=O)N4)C(=O)C)C(=O)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1=O[Fe]2345O=C(N(O2)CCC[C@H]6C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](CCCN1O3)C(=O)N[C@@H](CCCN(O4)C(=O5)C)C(=O)N6)Cc7ccccc7)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1=O[Fe]2345O=C(N(O2)CCCC6C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(CCCN1O3)C(=O)NC(CCCN(O4)C(=O5)C)C(=O)N6)Cc7ccccc7)C |
