FMI
概要
| 表記: | FE-(4-MESOPORPHYRINONE)-R-ISOMER |
| 組成式: | C34 H36 Fe N4 O5 |
| 電荷: | 2 |
| 化学式量: | 636.518 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | {3,3'-[(7R)-7,13-diethyl-3,7,12,17-tetramethyl-8-oxo-7,8-dihydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron(2+) |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 10.04 | O=C(O)CCC=1C2=Cc4c(c(c3C=C8[N+]6=C(C=C7[N+]5=C(C=C(C=1C)N2[Fe]56n34)C(=C7C)CC)C(=O)C8(C)CC)C)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7N8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C@@](C)(CC)C3=O |
| SMILES | CACTVS | 3.341 | CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7N8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C](C)(CC)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe@@]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)[C@@](C3=O)(C)CC)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCC1=C(c2cc3[n+]4c(cc5c(c(c6n5[Fe]47[n+]2c1cc8n7c(c6)c(c8C)CCC(=O)O)CCC(=O)O)C)C(C3=O)(C)CC)C |
| InChI | InChI | 1.03 | InChI=1S/C34H38N4O5.Fe/c1-7-20-17(3)24-14-29-33(43)34(6,8-2)30(38-29)16-25-19(5)22(10-12-32(41)42)28(37-25)15-27-21(9-11-31(39)40)18(4)23(36-27)13-26(20)35-24;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42,43);/q;+4/p-2/t34-;/m1./s1 |
| InChIKey | InChI | 1.03 | RRFOXEHBNIETRO-MDYNBEAQSA-L |
