108006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 29 11 11 11 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 3 1 4 1 5 -1 7 -1 9 -1 10 -1 14 -1 1 1 5 6 7 8 9 10 11 11 12 12 13 13 14 14 15 15 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 22 22 22 23 23 24 25 25 25 26 27 27 28 28 29 29 30 30 31 32 32 33 34 34 35 37 37 38 39 40 40 40 42 42 42 43 43 43 44 44 44 46 46 46 47 47 48 48 11 12 36 36 41 41 45 45 17 18 27 28 24 32 26 37 16 17 19 49 18 20 50 21 23 22 51 52 53 54 55 24 25 36 56 57 26 58 30 41 59 60 34 29 35 31 38 31 40 33 45 42 33 35 43 39 44 61 38 39 62 47 46 63 64 65 66 67 68 69 70 71 72 73 74 75 76 48 77 78 79 6 6 1 2 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 15 16 17 19 49 3 1 16 15 18 20 50 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 6.6459 6.5126 12.1631 10.8521 6.2514 7.9233 10.006 8.2753 11.3673 10.3183 6.6511 6.6838 8.1493 5.2164 7.1396 6.1625 7.4664 5.8684 7.4008 5.5698 8.4107 6.6955 4.924 8.7032 9.0826 4.6626 7.4664 5.901 7.1723 9.6492 6.1951 8.7359 9.6492 3.7182 8.4434 6.9567 4.6626 4.9566 3.7182 7.7651 9.1213 5.6065 10.4477 2.9223 10.445 7.364 2.9223 2 7.7591 5.5511 7.9621 7.7577 6.0692 5.2023 5.0704 6.1342 6.3386 4.4856 9.4031 9.683 8.8732 4.5204 8.2812 8.193 5.1053 5.2416 6.1078 10.0745 10.9428 10.821 3.2978 2.4289 2.5469 6.7961 7.1154 7.932 3.0007 1.9216 1.5066 -1.3394 5.9014 0.0337 2.0549 4.9361 4.4837 2.588 2.655 -0.572 0.8063 0.0241 -2.6489 -1.3123 -1.3123 1.5878 1.5878 0.6761 0.6434 2.5531 2.3933 0.382 3.262 0.382 -0.5298 1.1226 -0.5625 -3.2355 -3.2683 -4.18 -0.7913 -4.18 -2.0297 -1.7683 -0.8239 -2.9741 4.2273 -2.0624 -2.9741 -1.8009 -4.9854 2.1218 -4.9884 -2.3703 -0.2184 -0.1856 -5.9014 -2.4064 -2.0198 1.6126 1.4852 2.2897 3.0601 2.7607 2.8926 2.0258 3.5254 2.755 0.8204 0.5918 1.2773 -3.421 -3.4147 -5.3289 -4.5367 -4.6235 -5.4896 -5.3534 -2.8653 -2.7435 -1.8752 0.275 0.157 -0.7118 -5.6527 -6.4694 -6.1501 -3.0214 -1.4048 -2.3952 8 8 8 8 8 8 8 8 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 13 14 14 15 16 17 18 21 23 24 26 27 27 28 28 29 30 32 32 34 37 37 17 18 27 28 24 32 26 37 19 20 21 23 24 26 30 34 29 35 31 38 31 33 33 35 39 38 39 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1760 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07FB830000000040000000000000000000102040800000000000000000000800000001E00000000000D08818000020802000000A80324F24C0080000020220008080130001808001200800004000004C00088800398D9308E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylene)-13-ethyl-3,7,12,17-tetramethyl-8-vinyl-2,3-dihydroporphyrin-22-id-2-yl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-22-id-2-yl]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-22-id-2-yl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylidene)-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-2,3-dihydroporphyrin-22-id-2-yl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;trisodium;3-[18-[bis(oxidanidyl)methylidene]-8-ethenyl-13-ethyl-3,7,12,17-tetramethyl-20-(2-oxidanidyl-2-oxidanylidene-ethyl)-2,3-dihydroporphyrin-22-id-2-yl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cupric;trisodium;3-[20-(carboxylatomethyl)-18-(dioxidomethylene)-13-ethyl-3,7,12,17-tetramethyl-8-vinyl-2,3-dihydroporphin-22-id-2-yl]propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H36N4O6.Cu.3Na/c1-7-19-15(3)23-12-25-17(5)21(9-10-29(39)40)32(37-25)22(11-30(41)42)33-31(34(43)44)18(6)26(38-33)14-28-20(8-2)16(4)24(36-28)13-27(19)35-23;;;;/h7,12-14,17,21H,1,8-11H2,2-6H3,(H5,35,36,37,38,39,40,41,42,43,44);;;;/q;+2;3*+1/p-5 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HWDGVJUIHRPKFR-UHFFFAOYSA-I Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.123265 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H31CuN4Na3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C2=NC1=CC3=C(C(=C([O-])[O-])C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C=C)C)C)CCC(=O)[O-])CC(=O)[O-])C)C.[Na+].[Na+].[Na+].[Cu+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C2=NC1=CC3=C(C(=C([O-])[O-])C(=N3)C(=C4C(C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C=C)C)C)CCC(=O)[O-])CC(=O)[O-])C)C.[Na+].[Na+].[Na+].[Cu+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 165 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 723.123265 48 2 0 2 0 0 0 0 5 -1