A1L0F
Summary
| Name: | Mg-2,4-divinyl-phaeoporphyrin a5-monometyl ester |
| Formula: | C35 H30 Mg N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 610.941 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/C35H32N4O5.Mg/c1-8-19-15(3)22-12-24-17(5)21(10-11-28(40)41)32(38-24)30-31(35(43)44-7)34(42)29-18(6)25(39-33(29)30)14-27-20(9-2)16(4)23(37-27)13-26(19)36-22;/h8-9,12-14,31H,1-2,10-11H2,3-7H3,(H3,36,37,38,39,40,41,42);/q;+2/p-2/b22-12-,23-13-,24-12-,25-14-,26-13-,27-14-,32-30-;/t31-;/m1./s1 |
| InChIKey | InChI | 1.06 | YXBIPIDDNARELO-KKNVGXODSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N@]3C2=C1C7=NC(=Cc6c(C)c5C=C)C(=C7CCC(O)=O)C)C(=C4C=C)C |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1C(=O)C2=C(C)C3=CC4=NC(=Cc5n6[Mg][N]3C2=C1C7=NC(=Cc6c(C)c5C=C)C(=C7CCC(O)=O)C)C(=C4C=C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C(=C(C7=C2)C)CCC(=O)O)C8=C9N6C(=C5)C(=C9C(=O)[C@@H]8C(=O)OC)C)C=C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Mg]36[N]7=C(C(=C(C7=C2)C)CCC(=O)O)C8=C9N6C(=C5)C(=C9C(=O)C8C(=O)OC)C)C=C)C |
