HT9
Summary
| Name: | coproporphyrin III |
| Formula: | C36 H38 N4 O8 |
| Formal charge: | 0 |
| Formula weight: | 654.709 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[(1~{Z},14~{Z})-8,13,18-tris(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,24-dihydroporphyrin-2-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C36H38N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h13-16,38,40H,5-12H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- |
| InChIKey | InChI | 1.03 | XNBNKCLBGTWWSD-UJJXFSCMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C |
| SMILES | CACTVS | 3.385 | Cc1c(CCC(O)=O)c2[nH]c1cc3nc(cc4nc(cc5[nH]c(c2)c(CCC(O)=O)c5C)c(CCC(O)=O)c4C)c(CCC(O)=O)c3C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2cc3nc(cc4n/c(c\c5c(c(c([nH]5)/cc(/c1CCC(=O)O)\[nH]2)CCC(=O)O)C)/C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2cc3nc(cc4nc(cc5c(c(c([nH]5)cc(c1CCC(=O)O)[nH]2)CCC(=O)O)C)C(=C4C)CCC(=O)O)C(=C3C)CCC(=O)O |
