FMI
Summary
| Name: | FE-(4-MESOPORPHYRINONE)-R-ISOMER |
| Formula: | C34 H36 Fe N4 O5 |
| Formal charge: | 2 |
| Formula weight: | 636.518 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (T-4-R)-[(3R,22S,23R)-8,12-bis(2-carboxyethyl)-3,17-diethyl-3,7,13,18-tetramethyl-2-oxo-2H,3H-porphine-22,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron(2+) |
| OpenEye OEToolkits | 3.1.0.0 | 3-[9,15-diethyl-20-(3-hydroxy-3-oxopropyl)-5,10,15,19-tetramethyl-14-oxidanylidene-2,22-diaza-23,25-diazonia-1$l^{4}-ferraoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-3(24),4,6,8(25),9,11,13(23),16,18,20-decaen-4-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CCC=1C2=Cc3c(CCC(=O)O)c(C)c4C=C5[N+]6=C(C=C7[N+]8=C(C=C(C=1C)N2[Fe]86n43)C(CC)=C7C)C(=O)C5(C)CC |
| InChI | InChI | 1.06 | 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 | 1.06 | RRFOXEHBNIETRO-MDYNBEAQSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=C(C)C2=CC3=[N@+]4C(=Cc5n6c(C=C7[N@]8C(=CC1=[N@@+]2[Fe@]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C@@](C)(CC)C3=O |
| SMILES | CACTVS | 3.385 | CCC1=C(C)C2=CC3=[N+]4C(=Cc5n6c(C=C7[N]8C(=CC1=[N+]2[Fe]468)C(=C7CCC(O)=O)C)c(CCC(O)=O)c5C)[C](C)(CC)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | 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 | 3.1.0.0 | 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 |
