69140482 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 17 8 8 8 8 8 8 8 8 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 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 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 5 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 26 27 27 27 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 36 36 37 37 37 38 38 38 39 39 39 40 40 41 42 42 43 43 43 44 44 44 45 45 46 46 47 47 48 48 50 51 51 52 53 53 54 55 56 56 56 57 57 57 58 58 58 49 23 114 29 35 23 42 54 34 50 57 52 58 54 15 16 17 28 34 36 13 14 19 59 15 60 61 16 62 63 64 65 66 67 18 21 68 20 69 70 23 71 72 22 73 74 75 76 77 24 78 79 25 80 81 27 82 83 28 42 43 44 30 84 85 86 87 31 34 88 32 89 90 33 91 92 38 93 94 37 95 96 41 45 97 41 46 39 98 99 40 100 101 40 102 103 104 105 47 106 107 108 109 110 111 112 113 50 51 48 115 49 116 49 117 52 53 118 55 55 119 56 120 121 122 123 124 125 126 127 128 129 1 1 1 1 1 2 1 1 2 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 17 10 18 21 68 3 1 29 3 34 31 88 2 1 35 3 41 45 97 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 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17.4086 17.8183 2 20.6974 20.6974 22.1464 17.9258 18.2863 19.8343 19.273 20.1492 20.1819 22.0783 22.488 21.7128 22.212 21.7455 21.0031 -0.9564 8.4118 -1.0796 6.6797 -6.7232 -3.2469 -0.2675 1.6823 -7.9012 4.9477 -3.104 6.6797 6.6797 5.8137 5.8137 4.9477 4.0816 4.0816 7.5457 3.2156 3.2156 3.2156 7.5457 2.3496 2.3496 -5.0345 1.4836 -4.079 -1.9805 1.4836 -1.9805 0.6175 -1.1145 -2.8815 -0.857 -2.4805 -1.1145 0.6175 -0.2485 -0.2485 -1.4805 -5.9901 -5.3292 -4.7398 0.1179 -3.0152 -0.9459 -2.5014 -1.4597 0.4126 0.7981 1.3876 1.773 -7.6787 2.0677 -8.4118 0.0272 2.6572 7.2166 6.8918 7.2903 6.2122 5.4152 5.4152 6.2122 4.7356 4.3371 4.0816 4.2937 4.6922 7.7578 8.1563 3.0036 2.605 3.5256 2.6787 2.9056 3.4277 3.8262 2.1375 1.739 2.5616 2.9602 1.2715 0.873 -4.4533 -4.0558 -1.4556 1.6956 2.0942 -2.1926 -2.5911 0.4055 0.007 -0.9025 -0.5039 -0.256 -1.3266 -1.7251 0.8296 1.2281 -0.0364 0.3621 -0.4605 -0.8591 -5.7072 -6.4843 -5.9217 -5.5119 -4.7368 -4.1473 -4.557 -5.3322 8.4118 -3.6352 -0.3259 -2.8134 0.6153 2.1947 2.6722 -8.8335 -8.8663 -7.99 -0.5652 0.21 0.6197 2.5193 3.2617 2.7952 3 5 5 8 8 8 8 8 8 8 8 8 8 8 8 17 29 35 36 36 41 45 45 46 47 48 50 51 52 53 21 31 97 41 46 47 50 51 48 49 49 52 53 55 55 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000400000000000000000000000000000000003C6080000580000000014000001E02000800000F3EE1982632CE83000600880225D258028208002127000888014EEE880F2732C5B39F87702A67C611DAE807D8D9F38E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[15-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-methyl-pentadecyl]-4-piperidyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[16-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]hexadecan-2-yl]-4-piperidinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[16-[(3<I>R</I>,5<I>S</I>)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]hexadecan-2-yl]piperidin-4-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[16-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]hexadecan-2-yl]piperidin-4-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[16-[(3R,5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]hexadecan-2-yl]piperidin-4-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[15-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]-1-methyl-pentadecyl]-4-piperidyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C47H71ClN2O8/c1-34(49-28-26-36(27-29-49)30-43(52)53)20-17-15-13-11-9-7-8-10-12-14-16-18-22-42-46(54)50(32-47(3,4)33-57-35(2)51)40-25-24-37(48)31-39(40)44(58-42)38-21-19-23-41(55-5)45(38)56-6/h19,21,23-25,31,34,36,42,44H,7-18,20,22,26-30,32-33H2,1-6H3,(H,52,53)/t34?,42-,44-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZQTQFQRMNJSBFK-FADLUGSUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 9.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 826.4898949 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H71ClN2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 827.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCCCCCCCCCCCCCC1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)COC(=O)C)N4CCC(CC4)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCCCCCCCCCCCCC[C@@H]1C(=O)N(C2=C(C=C(C=C2)Cl)[C@H](O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)COC(=O)C)N4CCC(CC4)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 826.4898949 58 3 2 1 0 0 0 0 1 -1