1.0 2016-09-30 22:53:06 UTC 2020-04-22 15:10:21 UTC BMDB0002242 BMDB02242 Dehydroisocoproporphyrinogen 3-(Carboxymethyl)-12-ethenyl-8,13,17-trimethyl-21H,23H-porphine-2,7,18-tripropanoate 3-(Carboxymethyl)-12-ethenyl-8,13,17-trimethyl-21H,23H-porphine-2,7,18-tripropanoic acid Dehydroisocoproporphyrin 3-[15,20-Bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethenyl-5,9,14-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]propanoate C36H36N4O8 652.693 652.253314148 3-[15,20-bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethenyl-5,9,14-trimethyl-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 dehydroisocoproporphyrinogen 86154-18-9 CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C=C)/C(CC(O)=O)=C3CCC(O)=O InChI=1S/C36H36N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h5,13-16,38-39H,1,6-12H2,2-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16- JDRJCEDEXKHHDY-TXUIXYGZSA-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 2.52 ALOGPS logs -4.37 ALOGPS logp 4.82 ChemAxon pka_strongest_acidic 3.41 ChemAxon pka_strongest_basic 5.07 ChemAxon iupac 3-[15,20-bis(2-carboxyethyl)-19-(carboxymethyl)-10-ethenyl-5,9,14-trimethyl-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 652.693 ChemAxon mono_mass 652.253314148 ChemAxon smiles CC1=C(CCC(O)=O)/C2=C/C3=N/C(=C\C4=C(CCC(O)=O)C(C)=C(N4)/C=C4\N=C(\C=C\1/N\2)C(C)=C4C=C)/C(CC(O)=O)=C3CCC(O)=O ChemAxon formula C36H36N4O8 ChemAxon inchi InChI=1S/C36H36N4O8/c1-5-20-17(2)25-13-26-18(3)21(6-9-33(41)42)29(38-26)15-31-23(8-11-35(45)46)24(12-36(47)48)32(40-31)16-30-22(7-10-34(43)44)19(4)27(39-30)14-28(20)37-25/h5,13-16,38-39H,1,6-12H2,2-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)/b25-13-,26-13-,27-14-,28-14-,29-15-,30-16-,31-15-,32-16- ChemAxon inchikey JDRJCEDEXKHHDY-TXUIXYGZSA-N ChemAxon polar_surface_area 206.56 ChemAxon refractivity 176.3 ChemAxon polarizability 71.39 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 10 ChemAxon donor_count 6 ChemAxon physiological_charge -4 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 7541 Specdb::MsMs 7542 Specdb::MsMs 7543 Specdb::MsMs 14213 Specdb::MsMs 14214 Specdb::MsMs 14215 Specdb::MsMs 2450179 Specdb::MsMs 2450180 Specdb::MsMs 2450181 Specdb::MsMs 2488122 Specdb::MsMs 2488123 Specdb::MsMs 2488124 Specdb::CMs 17803 Specdb::CMs 646397 Specdb::CMs 646398 Specdb::CMs 646399 Specdb::CMs 646400 Specdb::CMs 646401 Specdb::CMs 646402 Specdb::CMs 646403 Specdb::CMs 646404 Specdb::CMs 646405 Specdb::CMs 646406 Specdb::CMs 646407 Specdb::CMs 646408 Specdb::CMs 646409 Specdb::CMs 646410 Specdb::CMs 646411 Specdb::CMs 646412 Specdb::CMs 646413 Specdb::CMs 646414 Specdb::CMs 646415 Specdb::CMs 646416 Specdb::CMs 646417 Specdb::CMs 646418 Specdb::CMs 646419 Specdb::CMs 646420 FDB022925 30776551 6570