HCO
Summary
| Name: | 2-ACETYL-PROTOPORPHYRIN IX |
| Formula: | C34 H32 Fe N4 O5 |
| Formal charge: | null |
| Formula weight: | 632.487 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (SP-4-2)-[(21S,23S)-2,18-bis(2-carboxyethyl)-7-ethenyl-12-(1-hydroxyethen-1-yl)-3,8,13,17-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)-5,10,15,19-tetramethyl-14-(1-oxidanylethenyl)-2,22$l^{4},23,25$l^{4}-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-3,5,7,9,11(25),12,14,16,18(22),19,21(24)-undecaen-4-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CCC1=C(C)C=2C=C3C(C)=C(C(=C)O)C4=CC=5C(C)=C(C=C)C6=Cc7c(C)c(CCC(=O)O)c8C=C1N=2[Fe](n78)(N6=5)N34 |
| InChI | InChI | 1.06 | InChI=1S/C34H34N4O5.Fe/c1-7-21-16(2)26-14-31-34(20(6)39)19(5)27(38-31)12-24-17(3)22(8-10-32(40)41)29(36-24)15-30-23(9-11-33(42)43)18(4)25(37-30)13-28(21)35-26;/h7,12-15H,1,6,8-11H2,2-5H3,(H5,35,36,37,38,39,40,41,42,43);/q;+2/p-2/b24-12-,25-13-,26-14-,27-12-,28-13-,29-15-,30-15-,31-14-; |
| InChIKey | InChI | 1.06 | WQQQPZVMCKNWSN-OQLODBQRSA-L |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N@]5C(=CC1=N2)C(=C(C(O)=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C |
| SMILES | CACTVS | 3.385 | CC1=C(CCC(O)=O)C2=Cc3n4[Fe][N]5C(=CC1=N2)C(=C(C(O)=C)C5=CC6=NC(=Cc4c(C)c3CCC(O)=O)C(=C6C)C=C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C(=C)O)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C(=C)O)C)C(=C(C7=C2)C=C)C)C)CCC(=O)O |
