1179 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 39 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 97 54 98 55 99 56 100 53 54 55 56 57 101 58 102 59 103 60 104 57 58 59 60 21 24 69 22 28 70 23 27 71 25 30 72 26 33 26 34 29 35 29 37 31 36 61 62 31 38 32 39 63 64 32 40 65 66 67 68 37 41 39 42 38 43 40 44 45 46 47 48 49 73 74 50 75 76 51 77 78 52 79 80 53 81 82 54 83 84 55 85 86 56 87 88 57 89 90 58 91 92 59 93 94 60 95 96 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 10.7879 13.7299 2.5369 6.6386 10.6327 13.0536 3.4029 8.2871 7.2563 3.7961 12.5505 9.0576 5.8614 2.7474 13.5995 10.4525 8.1402 6.6702 9.6754 8.1737 7.3383 6.1027 10.243 8.9756 8.9756 6.3706 10.2765 6.1027 9.9433 7.3717 9.9768 6.404 7.6396 5.135 11.2124 8.6743 8.6408 11.2124 5.135 7.6731 7.0469 4.3391 12.0081 9.267 9.2164 12.0109 4.269 7.0024 7.448 4.4656 11.8814 8.8659 10.2123 12.9314 3.403 7.3094 6.8552 3.6697 12.6771 9.4587 6.3148 5.7531 10.5598 10.0039 10.0227 10.5928 5.7876 6.3438 8.1418 7.2902 9.0558 8.1656 6.5307 6.6189 3.7471 4.0551 12.2922 12.6001 9.7831 9.695 9.3783 8.6551 11.5573 12.3484 3.8705 4.6675 6.6217 6.4543 7.9641 7.8759 5.0576 4.7496 11.5973 11.2894 8.3498 8.438 10.5273 14.3007 2 6.829 6.8888 3.3027 13.0438 9.4251 4.5009 -1.2973 -1.0174 -5.3901 2.7758 0.2972 0.4826 -4.8584 6.3978 3.6788 3.7126 -6.3978 5.3711 2.3003 2.3343 -5.3711 1.3528 -0.0167 -0.0167 -1.3862 1.9873 0.7517 0.7852 2.0208 -1.9873 1.7194 -0.7517 -0.7852 1.7194 -2.0208 -1.7194 -1.7194 2.955 0.4838 0.5173 -2.955 2.955 -0.4838 -0.5173 -2.955 3.7604 1.0893 1.123 -3.7604 3.7727 -1.0858 -1.0173 -3.6967 4.6764 2.0813 2.1149 -4.6764 3.6831 -0.6953 -0.5174 -4.6484 5.4818 2.6868 2.7206 -5.4818 2.3369 1.7751 1.7852 2.3364 -2.3377 -1.7894 -1.7859 -2.3365 0.7328 -0.0167 -0.0383 -0.7663 4.1039 3.3117 1.2733 0.5382 0.5719 1.3071 -4.1039 -3.3117 4.3712 4.0361 -1.5086 -1.6059 -1.4923 -1.4923 -3.2073 -3.9866 4.3328 5.125 1.8973 2.6324 2.666 1.9308 -4.3328 -5.125 5.0634 -1.0552 -0.7074 -5.9802 6.8971 4.0541 4.0881 -6.8971 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 18 19 19 20 20 21 22 23 24 25 27 28 30 33 34 35 36 21 24 22 28 23 27 25 30 33 34 35 37 36 38 39 40 37 39 38 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBE00000000000000000000000000000162C58B0000000000000000000001FE00001E00100800000C08819E00008892C99200A80304F04C00828020210020009921304498082072C0D49184600864D001C8C807BCD9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[3,8,13,17-tetrakis(2-hydroxy-2-oxoethyl)-7,12,18-tris(3-hydroxy-3-oxopropyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[7,12,18-tris(2-carboxyethyl)-3,8,13,17-tetrakis(carboxymethyl)-5,10,15,20,21,22,23,24-octahydroporphin-2-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HUHWZXWWOFSFKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 836.27523133 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H44N4O16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 836.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2=C(C(=C(N2)CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C1N5)CCC(=O)O)CC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O)CC(=O)O)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 362 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 836.27523133 60 0 0 0 0 0 0 0 1 -1