1.0 2016-09-30 22:38:08 UTC 2020-04-22 15:05:48 UTC BMDB0000890 BMDB00890 Uroporphyrin IV 3,8,13,17-Tetrakis(carboxymethyl)-2,7,12,18-porphinetetrapropionate 3,8,13,17-Tetrakis(carboxymethyl)-2,7,12,18-porphinetetrapropionic acid 3-[9,15,20-Tris(2-carboxyethyl)-5,10,14,19-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoate C40H38N4O16 830.7469 830.228281188 3-[10,15,19-tris(2-carboxyethyl)-5,9,14,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid 3-[10,15,19-tris(2-carboxyethyl)-5,9,14,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid 613-02-5 OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CCC(O)=O)=C3CC(O)=O InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)23(11-39(57)58)31(43-27)16-32-24(12-40(59)60)20(4-8-36(51)52)28(44-32)15-30-22(10-38(55)56)18(2-6-34(47)48)26(42-30)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- AJLMJIKELQBUTG-UJJXFSCMSA-N belongs to the class of organic compounds known as porphyrins. Porphyrins are compounds containing a fundamental skeleton of four pyrrole nuclei united through the alpha-positions by four methine groups to form a macrocyclic structure. Organic compounds Organoheterocyclic compounds Tetrapyrroles and derivatives Porphyrins Porphyrins Solid melting_point 300 °C logp 0.75 ALOGPS logs -4.36 ALOGPS logp 3.51 ChemAxon pka_strongest_acidic 3.11 ChemAxon iupac 3-[10,15,19-tris(2-carboxyethyl)-5,9,14,20-tetrakis(carboxymethyl)-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-4-yl]propanoic acid ChemAxon average_mass 830.7469 ChemAxon mono_mass 830.228281188 ChemAxon smiles OC(=O)CCC1=C(CC(O)=O)/C2=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(CC(O)=O)=C4CCC(O)=O)/C(CCC(O)=O)=C3CC(O)=O ChemAxon formula C40H38N4O16 ChemAxon inchi InChI=1S/C40H38N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)23(11-39(57)58)31(43-27)16-32-24(12-40(59)60)20(4-8-36(51)52)28(44-32)15-30-22(10-38(55)56)18(2-6-34(47)48)26(42-30)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- ChemAxon inchikey AJLMJIKELQBUTG-UJJXFSCMSA-N ChemAxon polar_surface_area 355.76 ChemAxon refractivity 201.32 ChemAxon polarizability 84.95 ChemAxon rotatable_bond_count 20 ChemAxon acceptor_count 18 ChemAxon donor_count 10 ChemAxon physiological_charge -8 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 316618 Specdb::MsMs 316619 Specdb::MsMs 316620 Specdb::MsMs 362935 Specdb::MsMs 362936 Specdb::MsMs 362937 Specdb::MsMs 2431381 Specdb::MsMs 2431382 Specdb::MsMs 2431383 Specdb::MsMs 2507932 Specdb::MsMs 2507933 Specdb::MsMs 2507934 13628161 FDB022302 5848 MacDonald, S. F.; Michl, K. H. The synthesis of the uroporphyrins II and IV. Canadian Journal of Chemistry (1956), 34 1768-81.