90010 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 8 8 8 8 8 8 8 8 8 8 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 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 3 3 4 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 23 24 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 18 23 18 25 26 32 73 35 74 35 36 75 37 76 36 37 27 28 29 13 14 17 18 15 38 39 16 40 41 16 42 43 44 45 19 20 21 46 22 47 24 48 24 49 25 50 51 52 53 54 27 55 56 57 58 30 59 60 31 61 62 63 64 65 66 67 68 33 34 35 36 69 70 37 71 72 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 12.2763 11.9162 10.011 2.769 4.001 3.135 0.5369 0.269 2.269 0.269 8.4148 13.5635 14.5635 13.2544 14.8725 14.0635 13.5635 12.5853 14.4295 12.6974 14.4295 12.6974 11.2981 13.5635 10.9891 9.702 8.7238 7.4366 9.0839 7.1276 8.7749 2.269 1.403 1.769 3.135 1.403 0.769 14.4986 15.1699 12.9444 12.688 15.4389 15.1825 14.4783 13.6486 14.9664 12.1605 14.9664 12.1605 10.6842 11.2765 13.5635 11.6031 11.0108 10.3159 9.7236 8.1098 8.7022 6.8227 7.415 9.4656 9.6314 7.7173 6.936 6.538 9.3646 8.5833 8.1852 1.1909 0.7924 2.3516 1.6613 2.459 4.538 0 0.579 4.779 3.0848 6.1458 4.2694 5.1354 6.6354 3.1354 6.8674 3.1354 5.1354 8.2559 3.62 3.62 4.5711 4.5711 5.1588 2.62 3.828 2.12 2.12 1.12 1.12 4.9869 0.62 5.9379 7.0969 7.3048 8.4638 8.999 9.4148 9.9501 5.1354 4.6354 6.0014 5.6354 3.6354 6.0014 3.0034 3.4911 5.108 4.3189 4.3189 5.108 5.6196 5.6196 2.43 2.43 0.81 0.81 4.9006 4.3673 0 6.0242 6.5576 7.1832 7.7165 7.2185 6.6852 8.3775 7.8442 8.5104 9.2901 9.6064 10.0045 9.2232 10.1417 10.5397 9.7585 5.218 4.5277 6.2134 6.612 3.7324 5.4454 3.4454 7.4044 8 8 8 8 8 8 17 17 19 20 21 22 19 20 21 22 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3C00000000000000000000000000000180000000300000000000000000010000001E00000800000E44E19806320883000600880220D208020200002000000888014800880B203680151083600025E0019B8807CBEEE08F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 citric acid;2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxypropane-1,2,3-tricarboxylic acid;1-phenyl-1-cyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-oxidanylpropane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 citric acid;1-phenylcyclopentanecarboxylic acid 2-[2-(diethylamino)ethoxy]ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AKJDEXBCRLOVTH-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.25739644 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H39NO10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 171 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.25739644 37 0 0 0 0 0 0 0 2 -1