HDM
Summary
| Name: | DIMETHYL PROPIONATE ESTER HEME |
| Formula: | C36 H36 Fe N4 O4 |
| Formal charge: | null |
| Formula weight: | 644.54 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (SP-4-2)-[(21R,23S)-2,7-diethenyl-13,17-bis(3-methoxy-3-oxopropyl)-3,8,12,18-tetramethylporphine-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron |
| OpenEye OEToolkits | 3.1.0.0 | methyl 3-[10,15-bis(ethenyl)-20-(3-methoxy-3-oxidanylidene-propyl)-5,9,14,19-tetramethyl-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]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC)CCC=1C2=Cc3c(CCC(=O)OC)c(C)c4C=C5C(C)=C(C=C)C=6C=C7C(C)=C(C=C)C8=CC(C=1C)=N2[Fe](n43)(N5=6)N78 |
| InChI | InChI | 1.06 | InChI=1S/C36H36N4O4.Fe/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27;/h9-10,15-18H,1-2,11-14H2,3-8H3;/q-2;+2/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18-; |
| InChIKey | InChI | 1.06 | RGNUMSHLEIDMBA-YPFLCKFZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)CCC1=C(C)C2=NC1=Cc3n4[Fe][N@@]5C(=CC6=NC(=Cc4c(C)c3CCC(=O)OC)C(=C6C=C)C)C(=C(C=C)C5=C2)C |
| SMILES | CACTVS | 3.385 | COC(=O)CCC1=C(C)C2=NC1=Cc3n4[Fe][N]5C(=CC6=NC(=Cc4c(C)c3CCC(=O)OC)C(=C6C=C)C)C(=C(C=C)C5=C2)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c2n3c(c1CCC(=O)OC)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)OC |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c2n3c(c1CCC(=O)OC)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)OC |
