VER
Summary
| Name: | IRON-OCTAETHYLPORPHYRIN |
| Synonyms: | VERDOHEME |
| Formula: | C30 H27 Fe N4 O3 |
| Formal charge: | 1 |
| Formula weight: | 547.405 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (SP-4-2)-[(21R,23R)-10-(2-carboxyethyl)-5,20-diethenyl-4,9,15,19-tetramethyl-2-oxa-21,22,23,24-tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-2-ium-21,23-diido-kappa~4~N~21~,N~22~,N~23~,N~24~]iron(3+) |
| OpenEye OEToolkits | 3.1.0.0 | 3-[5,10-bis(ethenyl)-4,9,14,20-tetramethyl-7-oxonia-2,23-diaza-22,25-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-3,5,7,9,11(25),12,14,16,18(22),19,21(24)-undecaen-15-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)CCC1=C(C)C2=CC3=[N+]4C(=[O+]c5c(C=C)c(C)c6C=C7[N+]8=C(C=C1N2[Fe]84n65)C=C7C)C(C)=C3C=C |
| InChI | InChI | 1.06 | InChI=1S/C30H28N4O3.Fe/c1-7-20-18(6)29-34-27(20)14-24-17(5)22(9-10-28(35)36)26(32-24)12-19-11-15(3)23(31-19)13-25-16(4)21(8-2)30(33-25)37-29;/h7-8,11-14H,1-2,9-10H2,3-6H3,(H2-,31,32,33,34,35,36);/q;+4/p-1/b19-12-,23-13-,24-14-,25-13-,26-12-,27-14-; |
| InChIKey | InChI | 1.06 | BSJYCJIPLWGQSG-DWJCAOJKSA-M |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC2=[N@@+]3C1=Cc4n5c([O+]=C6C(=C(C=C)C7=[N@+]6[Fe@]35[N@@]8C(=C7)C(=C(CCC(O)=O)C8=C2)C)C)c(C=C)c4C |
| SMILES | CACTVS | 3.385 | CC1=CC2=[N+]3C1=Cc4n5c([O+]=C6C(=C(C=C)C7=[N+]6[Fe]35[N]8C(=C7)C(=C(CCC(O)=O)C8=C2)C)C)c(C=C)c4C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8)C)C)C=C)C(=C3C=C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1c2cc3[n+]4c([o+]c5c(c(c6n5[Fe]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8)C)C)C=C)C(=C3C=C)C |
