1.0 2016-09-30 22:36:26 UTC 2020-04-22 15:05:16 UTC BMDB0000780 BMDB00780 Porphinehexacarboxylic acid Porphinehexacarboxylate 21H,23H-Porphinehexacarboxylate 21H,23H-Porphinehexacarboxylic acid 3,8-Bis(carboxymethyl)-13,17-dimethyl-2,7,12,18-porphinetetrapropionate 3,8-Bis(carboxymethyl)-13,17-dimethyl-2,7,12,18-porphinetetrapropionic acid 3-[10,15,20-Tris(2-carboxyethyl)-14,19-bis(carboxymethyl)-5,9-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoate C38H38N4O12 742.7279 742.2486227 3-[9,15,19-tris(2-carboxyethyl)-5,20-bis(carboxymethyl)-10,14-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid 3-[9,15,19-tris(2-carboxyethyl)-5,20-bis(carboxymethyl)-10,14-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid 28100-67-6 CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-14-29-21(5-9-35(47)48)24(12-38(53)54)32(41-29)16-30-22(6-10-36(49)50)23(11-37(51)52)31(42-30)15-28-20(4-8-34(45)46)18(2)26(40-28)13-25(17)39-27/h13-16,40-41H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16- VQFYONCZECTVOH-JWLKGTHFSA-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 logp 1.47 ALOGPS logs -4.37 ALOGPS logp 2.67 ChemAxon pka_strongest_acidic 3.26 ChemAxon pka_strongest_basic 5.21 ChemAxon iupac 3-[9,15,19-tris(2-carboxyethyl)-5,20-bis(carboxymethyl)-10,14-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid ChemAxon average_mass 742.7279 ChemAxon mono_mass 742.2486227 ChemAxon smiles CC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(C)=C5CCC(O)=O)C(CCC(O)=O)=C4CC(O)=O)C(CCC(O)=O)=C3CC(O)=O)=C1CCC(O)=O ChemAxon formula C38H38N4O12 ChemAxon inchi InChI=1S/C38H38N4O12/c1-17-19(3-7-33(43)44)27-14-29-21(5-9-35(47)48)24(12-38(53)54)32(41-29)16-30-22(6-10-36(49)50)23(11-37(51)52)31(42-30)15-28-20(4-8-34(45)46)18(2)26(40-28)13-25(17)39-27/h13-16,40-41H,3-12H2,1-2H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-16-,31-15-,32-16- ChemAxon inchikey VQFYONCZECTVOH-JWLKGTHFSA-N ChemAxon polar_surface_area 281.16 ChemAxon refractivity 188.79 ChemAxon polarizability 79.31 ChemAxon rotatable_bond_count 16 ChemAxon acceptor_count 14 ChemAxon donor_count 8 ChemAxon physiological_charge -6 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 296533 Specdb::MsMs 296534 Specdb::MsMs 296535 Specdb::MsMs 337861 Specdb::MsMs 337862 Specdb::MsMs 337863 Specdb::MsMs 2340225 Specdb::MsMs 2340226 Specdb::MsMs 2340227 Specdb::MsMs 2624996 Specdb::MsMs 2624997 Specdb::MsMs 2624998 Specdb::CMs 772360 Specdb::CMs 772361 Specdb::CMs 772362 Specdb::CMs 772363 Specdb::CMs 772364 Specdb::CMs 772365 Specdb::CMs 772366 Specdb::CMs 772367 Specdb::CMs 772368 Specdb::CMs 772369 Specdb::CMs 772370 Specdb::CMs 772371 Specdb::CMs 772372 Specdb::CMs 772373 Specdb::CMs 772374 Specdb::CMs 772375 Specdb::CMs 772376 Specdb::CMs 772377 Specdb::CMs 772378 Specdb::CMs 772379 Specdb::CMs 772380 Specdb::CMs 772381 Specdb::CMs 772382 Specdb::CMs 772383 Specdb::CMs 772384 13628144 FDB022237 5746 Jackson, A. H.; Sancovich, H. A.; Ferramola, A. M.; Evans, N.; Games, D. E.; Matlin, S. A.; Elder, G. H.; Smith, S. G. Macrocyclic intermediates in the biosynthesis of porphyrins. Philosophical Transactions of the Royal Society of London, Series B: Biological Sciences (1976), 273(924), 191-206.