UP3
Summary
| Name: | 3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid |
| Formula: | C40 H38 N4 O16 |
| Formal charge: | 0 |
| Formula weight: | 830.747 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3,3',3'',3'''-[3,8,13,17-tetrakis(carboxymethyl)porphyrin-2,7,12,18-tetrayl]tetrapropanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)CC1=C(c3nc1cc5nc(cc2nc(C(=C2CC(=O)O)CCC(=O)O)cc4c(c(c(c3)n4)CC(=O)O)CCC(=O)O)c(c5CCC(=O)O)CC(=O)O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CCC(O)=O)c5CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O |
| SMILES | CACTVS | 3.341 | OC(=O)CCc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(CCC(O)=O)c5CC(O)=O)c(CC(O)=O)c4CCC(O)=O)c(CC(O)=O)c3CCC(O)=O)c1CC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c2c(c(c([nH]2)cc3nc(cc4c(c(c([nH]4)cc5nc1C(=C5CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1c2c(c(c([nH]2)cc3nc(cc4c(c(c([nH]4)cc5nc1C(=C5CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h13-16,41,44H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/b25-13?,26-13-,27-14-,28-15?,29-14-,30-15-,31-16-,32-16- |
| InChIKey | InChI | 1.03 | VZVFNUAIRVUCEW-XFMUOGEMSA-N |
