321 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 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 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 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 89 46 90 47 91 48 92 45 46 47 48 13 17 57 14 21 58 15 20 59 18 23 60 16 25 16 26 19 27 49 50 19 29 22 28 51 52 22 30 24 31 53 54 24 32 55 56 29 33 31 34 30 35 32 36 37 38 39 40 41 61 62 42 63 64 43 65 66 44 67 68 69 70 71 72 73 74 75 76 77 78 79 80 45 81 82 46 83 84 47 85 86 48 87 88 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 1 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 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 8.0511 2.4934 15.4433 9.8523 6.6561 3.5422 14.3943 11.2473 8.9349 7.465 10.4702 8.9684 8.133 6.8974 11.0377 7.1653 9.7704 9.7704 10.7381 11.0712 6.8974 10.7715 8.1665 7.1988 8.4344 5.9297 12.0071 9.469 9.4355 12.0071 5.9297 8.4678 7.8416 5.1339 12.8028 10.0618 10.0111 12.8056 5.0637 7.7971 8.2427 4.2116 13.7252 9.6606 7.65 3.4157 14.5209 10.2534 7.1096 6.5478 11.3546 10.7986 10.8175 11.3876 6.5824 7.1386 8.9365 8.085 9.8506 8.9603 7.3255 7.4137 5.5892 4.7986 13.138 12.3473 10.5779 10.4897 10.5181 10.368 9.5041 12.4323 13.3007 13.1788 4.7537 4.5268 5.3737 7.3372 7.3813 8.257 8.7588 8.6706 3.7562 4.5469 13.39 14.1807 9.1445 9.2327 7.6836 2 15.9366 10.2198 6.3978 0.9218 0.9561 -6.3978 5.3711 2.3003 2.3343 -5.3711 1.3528 -0.0167 -0.0167 -1.3862 1.9873 0.7517 0.7852 1.7194 2.0208 -1.9873 1.7194 -0.7517 -0.7852 -1.7194 -2.0208 -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 0.7028 0.7367 -4.6764 5.4818 1.3083 1.3424 -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 1.5101 1.6108 1.6446 1.5436 -4.1039 -3.3117 3.4158 4.2797 4.1296 -1.5809 -1.4591 -0.5908 -0.4804 -1.3274 -1.5543 -3.2808 -4.1565 -4.1125 4.3328 5.125 0.2821 0.1813 0.2151 0.3161 -4.3328 -5.125 6.8971 1.2972 1.3316 -6.8971 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 14 15 17 18 20 21 23 25 26 27 28 13 17 14 21 15 20 18 23 25 26 27 29 28 30 31 32 29 31 30 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBC00000000000000000000000000000162C58B0000000000000000000001FE00001E00100800000C08819E00028892C99200A80304F04C00828020210020009921304498082072C0D091846008649000C8C80798D9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-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-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-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-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-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-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-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-[8,12,17-tris(3-hydroxy-3-oxopropyl)-3,7,13,18-tetramethyl-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-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetramethyl-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/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NIUVHXTXUXOFEB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 660.31591437 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H44N4O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 660.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 212 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 660.31591437 48 0 0 0 0 0 0 0 1 -1