A1JN4
Summary
| Name: | TRANS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE |
| Formula: | C34 H36 Fe N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 636.518 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/C34H36N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23;/h13-16,42H,7-12H2,1-6H3,(H,39,40);/q-4;+4/b23-13-,26-14-,29-15-,30-16-;/t33-,34-;/m0./s1 |
| InChIKey | InChI | 1.06 | FGTYSKQEPKRAII-JHWOAODTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=C(C)C2=Cc3n4c(C=C5[N@]6C(=Cc7n8c(C=C1[N@]2[Fe@]468)c(C)c7CC)[C@](C)(O)[C@]59CCC(=O)O9)c(CCC(O)=O)c3C |
| SMILES | CACTVS | 3.385 | CCC1=C(C)C2=Cc3n4c(C=C5[N]6C(=Cc7n8c(C=C1[N]2[Fe]468)c(C)c7CC)[C](C)(O)[C]59CCC(=O)O9)c(CCC(O)=O)c3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1c(c2n3c1C=C4[C@]([C@]5(CCC(=O)O5)C6=Cc7c(c(c8n7[Fe]3(N46)N9C(=C8)C(=C(C9=C2)CC)C)C)CCC(=O)O)(C)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1c(c2n3c1C=C4C(C5(CCC(=O)O5)C6=Cc7c(c(c8n7[Fe]3(N46)N9C(=C8)C(=C(C9=C2)CC)C)C)CCC(=O)O)(C)O)C |
