1.0 2016-09-30 22:36:56 UTC 2020-04-22 15:05:25 UTC BMDB0000810 BMDB00810 Dimethylprotoporphyrin IX dimethyl ester Dimethyl 3,8,13,17-tetramethyl-7,12-divinyl-21H,23H-porphine-2,18-dipropionate Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoate Dimethyl 7,12-diethenyl-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid Dimethyl protoporphyrin IX Protoporphyrin dimethyl ester Protoporphyrin IX di-me ester Protoporphyrin IX dimethyl ester Methyl 3-[10,15-diethenyl-20-(3-methoxy-3-oxopropyl)-5,9,14,19-tetramethyl-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]propanoic acid C36H38N4O4 590.7113 590.289305724 methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate 5522-66-7 COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(=O)OC)=C5C)C(C)=C4C=C)C(C)=C3C=C)=C1C InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18- WASRLAPXOHTNAX-MFBGAUBSSA-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 5.16 ALOGPS logs -4.58 ALOGPS logp 8.62 ChemAxon pka_strongest_acidic 15.54 ChemAxon pka_strongest_basic 4.78 ChemAxon iupac methyl 3-[9,14-diethenyl-20-(3-methoxy-3-oxopropyl)-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate ChemAxon average_mass 590.7113 ChemAxon mono_mass 590.289305724 ChemAxon smiles COC(=O)CCC1=C2NC(\C=C3/N=C(/C=C4\N\C(=C/C5=N/C(=C\2)/C(CCC(=O)OC)=C5C)C(C)=C4C=C)C(C)=C3C=C)=C1C ChemAxon formula C36H38N4O4 ChemAxon inchi InChI=1S/C36H38N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h9-10,15-18,37,40H,1-2,11-14H2,3-8H3/b27-15-,28-15-,29-16-,30-17-,31-16-,32-17-,33-18-,34-18- ChemAxon inchikey WASRLAPXOHTNAX-MFBGAUBSSA-N ChemAxon polar_surface_area 109.96 ChemAxon refractivity 173.35 ChemAxon polarizability 70.59 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 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::CMs 21785 Specdb::MsMs 314419 Specdb::MsMs 314420 Specdb::MsMs 314421 Specdb::MsMs 360160 Specdb::MsMs 360161 Specdb::MsMs 360162 Specdb::MsMs 2721951 Specdb::MsMs 2721952 Specdb::MsMs 2721953 Specdb::MsMs 2959539 Specdb::MsMs 2959540 Specdb::MsMs 2959541 FDB022258 10229562 5774 Jun, Ri Chol; Jin, Pak Song. Separation and purification of protoporphyrin IX. Choson Minjujuui Inmin Konghwaguk Kwahagwon Tongbo (1998), (6), 50-53.