11103 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 15 16 17 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 25 26 27 27 28 29 30 31 32 32 32 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 20 79 21 80 43 81 44 82 43 44 14 16 46 13 18 47 24 29 27 30 13 17 20 15 16 21 19 15 19 35 26 18 36 31 45 37 48 38 49 25 29 32 28 30 34 25 26 39 50 28 31 40 33 33 51 41 52 53 54 42 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 43 75 76 44 77 78 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 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 20 1 11 37 48 3 1 21 2 12 38 49 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 80 81 82 9.6606 13.7252 8.0511 2.4934 6.6561 3.5422 10.4702 8.9684 8.9349 7.465 9.469 12.0071 9.7704 11.0712 12.0071 11.0377 8.4678 8.1665 10.7715 10.0618 12.8028 8.4344 5.9297 9.7704 9.4355 10.7381 6.8974 5.9297 8.133 6.8974 7.1988 7.8416 7.1653 5.1339 12.8056 7.7971 11.0556 12.6762 10.0111 5.0637 8.2427 4.2116 7.65 3.4157 11.2013 9.8506 8.9603 10.4293 13.2962 11.1746 6.7626 7.3255 7.4137 6.7269 5.5892 4.7986 12.4323 13.3007 13.1788 7.3372 7.3813 8.257 11.1242 11.6718 10.987 13.2912 12.5976 12.0611 10.5181 10.368 9.5041 4.7537 4.5268 5.3737 8.7588 8.6706 3.7562 4.5469 10.0282 14.2185 7.6836 2 -5.5371 -0.124 5.5371 0.0611 4.5104 1.4396 -0.8775 -2.2469 0.492 -0.8775 -3.8157 -0.3434 -2.848 -1.6124 -1.3446 -0.0755 -3.8157 -2.8815 -2.5801 -4.6211 0.2623 2.0943 -0.3769 1.1601 2.0943 0.8587 -1.6459 -1.378 1.1266 -0.109 -2.5801 2.8996 0.8587 0.2286 -1.9466 -4.5574 -4.5104 1.2542 2.912 -1.878 3.8157 -0.1579 4.6211 0.4476 -3.027 -0.899 -1.627 -5.1204 0.6378 1.299 -3.0207 3.2432 2.451 1.2971 0.6494 0.7501 -2.4416 -2.3198 -1.4515 -4.1415 -5.0172 -4.9732 -5.1266 -4.4418 -3.8942 1.3328 1.8692 1.1757 2.5551 3.419 3.2689 -1.3411 -2.1881 -2.415 3.4721 4.2643 -0.5786 -0.6794 -6.0364 0.2515 6.0364 0.4365 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 8 8 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 17 18 20 21 24 27 29 30 14 16 13 18 24 29 27 30 13 17 15 16 19 15 19 26 18 31 1 2 26 31 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1020 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 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000000000000000000000000162C58B0000000000000000000001FE00001E00100800000C1CA19E0232C8B2C99200A80324F24C00828020210220009921306C98083672C0D0D184740866D001C8D807B8D9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[8,13-bis(1-hydroxyethyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphin-2-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h11-14,19-20,37-40H,7-10H2,1-6H3,(H,41,42)(H,43,44) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KFKRXESVMDBTNQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 598.27913494 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H38N4O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 598.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 172 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 598.27913494 44 2 0 2 0 0 0 0 1 -1