HCO
Summary
Name: | 2-ACETYL-PROTOPORPHYRIN IX |
Formula: | C34 H34 Fe N4 O5 |
Formal charge: | 0 |
Formula weight: | 634.503 Da |
Component type: | NON-POLYMER |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 10.04 | {3,3'-[(7R,12S)-7-ethenyl-12-(1-hydroxyethenyl)-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(O)CCC1=C(C2=CC4=C(C(C3=CC5=C(C)C(\C=C)C6=Cc8c(c(c7C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)C(\O)=C)C)C |
SMILES_CANONICAL | CACTVS | 3.341 | CC1=C2C=C3[C@@H](C(O)=C)C(=C4C=C5N6C(=Cc7n8c(C=C([C@@H]1C=C)N2[Fe@]68N34)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O)C |
SMILES | CACTVS | 3.341 | CC1=C2C=C3[CH](C(O)=C)C(=C4C=C5N6C(=Cc7n8c(C=C([CH]1C=C)N2[Fe]68N34)c(C)c7CCC(O)=O)C(=C5C)CCC(O)=O)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C(=C)O)C)C)CCC(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=CC6=C(C(C7=CC8=C(C(C(=C2)N8[Fe]3(N45)N76)C=C)C)C(=C)O)C)C)CCC(=O)O |
InChI | InChI | 1.03 | 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;/h7,12-15,21,34,39H,1,6,8-11H2,2-5H3,(H,40,41)(H,42,43);/q-4;+4/b24-12-,28-13-,29-15-,31-14-;/t21-,34-;/m1./s1 |
InChIKey | InChI | 1.03 | JCECKEHNPXVLGS-SJHVGCKASA-N |