1.0 2016-09-30 22:51:54 UTC 2020-04-22 15:09:58 UTC BMDB0002160 BMDB02160 Harderoporphyrinogen 3-[15,20-Bis(2-carboxyethyl)-10-ethenyl-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),4,6(24),8(23),9,13(22),14,18-octaen-4-yl]propanoate Harderoporphyrinogen C35H42N4O6 614.7312 614.310435096 3-[9,20-bis(2-carboxyethyl)-14-ethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-3,5,9,11(23),14,16(22),18(21),19-octaen-4-yl]propanoic acid harderoporphyrinogen 42607-18-1 CC1=C2CC3N=C(CC4N=C(CC5=NC(CC(N2)=C1CCC(O)=O)C(CCC(O)=O)=C5C)C(C)=C4C=C)C(C)=C3CCC(O)=O InChI=1S/C35H42N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,29-31,39H,1,7-16H2,2-5H3,(H,40,41)(H,42,43)(H,44,45) QTGZHJUSEYHULR-UHFFFAOYSA-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 Azacyclic compounds Carbonyl compounds Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Ketimines Organic oxides Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Substituted pyrroles Tricarboxylic acids and derivatives Aromatic heteropolycyclic compound Azacycle Carbonyl group Carboxylic acid Carboxylic acid derivative Heteroaromatic compound Hydrocarbon derivative Imine Ketimine Organic 1,3-dipolar compound Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Porphyrin Propargyl-type 1,3-dipolar organic compound Pyrrole Substituted pyrrole Tricarboxylic acid or derivatives Aromatic heteropolycyclic compounds Solid logp 2.68 ALOGPS logs -4.30 ALOGPS logp 0.77 ChemAxon pka_strongest_acidic 3.65 ChemAxon pka_strongest_basic 5.96 ChemAxon iupac 3-[9,20-bis(2-carboxyethyl)-14-ethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-3,5,9,11(23),14,16(22),18(21),19-octaen-4-yl]propanoic acid ChemAxon average_mass 614.7312 ChemAxon mono_mass 614.310435096 ChemAxon smiles CC1=C2CC3N=C(CC4N=C(CC5=NC(CC(N2)=C1CCC(O)=O)C(CCC(O)=O)=C5C)C(C)=C4C=C)C(C)=C3CCC(O)=O ChemAxon formula C35H42N4O6 ChemAxon inchi InChI=1S/C35H42N4O6/c1-6-21-17(2)25-13-26-18(3)23(8-11-34(42)43)31(37-26)16-32-24(9-12-35(44)45)20(5)28(39-32)15-30-22(7-10-33(40)41)19(4)27(38-30)14-29(21)36-25/h6,29-31,39H,1,7-16H2,2-5H3,(H,40,41)(H,42,43)(H,44,45) ChemAxon inchikey QTGZHJUSEYHULR-UHFFFAOYSA-N ChemAxon polar_surface_area 164.77 ChemAxon refractivity 172.46 ChemAxon polarizability 69.26 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 9 ChemAxon donor_count 4 ChemAxon physiological_charge -3 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 305380 Specdb::MsMs 305381 Specdb::MsMs 305382 Specdb::MsMs 348781 Specdb::MsMs 348782 Specdb::MsMs 348783 Specdb::MsMs 2263837 Specdb::MsMs 2263838 Specdb::MsMs 2263839 Specdb::MsMs 3074793 Specdb::MsMs 3074794 Specdb::MsMs 3074795 Specdb::CMs 17780 Specdb::CMs 38292 Specdb::CMs 539049 Specdb::CMs 539050 Specdb::CMs 539051 Specdb::CMs 539052 Specdb::CMs 539053 Specdb::CMs 539054 Specdb::CMs 539055 Specdb::CMs 539056 Specdb::CMs 539057 Specdb::CMs 539058 Specdb::CMs 539059 Specdb::CMs 539060 Specdb::CMs 539061 Specdb::CMs 539062 Specdb::CMs 539063 Specdb::CMs 539064 Specdb::CMs 539065 Specdb::CMs 539066 Specdb::CMs 539067 Specdb::CMs 539068 Specdb::CMs 539069 Specdb::CMs 539070 Specdb::CMs 539071 168204 FDB022876 193825 6518