HFM
Summary
| Name: | 2-FORMYL-PROTOPORPHRYN IX |
| Formula: | C33 H30 Fe N4 O5 |
| Formal charge: | null |
| Formula weight: | 618.46 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (SP-4-2)-[(21R,23R)-2,18-bis(2-carboxyethyl)-13-ethenyl-8-formyl-3,7,12,17-tetramethylporphine-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron |
| OpenEye OEToolkits | 3.1.0.0 | 3-[9-ethenyl-20-(3-hydroxy-3-oxopropyl)-14-methanoyl-5,10,15,19-tetramethyl-2$l^{4},22,23$l^{4},25-tetraza-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-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaen-4-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CCC1=C(C)C2=Cc3c(C=C)c(C)c4C=C5C(C=O)=C(C)C=6C=C7C(C)=C(CCC(=O)O)C8=CC1=N2[Fe](n43)(N5=6)N78 |
| InChI | InChI | 1.06 | InChI=1S/C33H32N4O5.Fe/c1-6-20-16(2)26-13-31-23(15-38)19(5)25(37-31)11-24-17(3)21(7-9-32(39)40)29(35-24)14-30-22(8-10-33(41)42)18(4)27(36-30)12-28(20)34-26;/h6,11-15H,1,7-10H2,2-5H3,(H4,34,35,36,37,38,39,40,41,42);/q;+2/p-2/b24-11-,25-11-,26-13-,27-12-,28-12-,29-14-,30-14-,31-13-; |
| InChIKey | InChI | 1.06 | DQEQQOZHKXGGJW-HLHPXMICSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3C=C)C(=C6C)C=O)C(=C(CCC(O)=O)C5=C2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=O)C)CCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c2n3c(c1C=C)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)C=O)C)CCC(=O)O)C |
