68916262 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 17 8 8 8 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 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 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 23 23 23 24 24 25 25 25 26 26 26 26 27 27 30 30 30 31 31 32 33 33 34 34 35 35 35 36 36 37 37 38 38 39 39 41 42 42 43 44 44 45 46 47 48 48 48 49 49 49 50 50 50 51 51 51 40 24 30 22 28 82 28 29 33 45 34 46 41 50 43 51 45 46 15 19 22 27 29 31 17 20 52 17 18 21 53 54 55 19 56 57 58 59 25 60 61 28 62 63 23 24 64 65 29 66 67 68 69 27 33 34 35 70 71 32 36 72 32 37 38 73 74 75 76 77 78 79 41 42 39 80 40 81 40 83 43 44 84 47 47 85 48 49 86 87 88 89 90 91 92 93 94 95 96 97 98 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 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 2 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 1 1 1 1 15 13 17 20 52 3 1 16 17 18 21 53 3 1 24 2 29 23 66 2 1 30 2 32 36 72 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 14.1647 9.7439 8.31 2.31 3.81 8.8906 10.5715 12.215 12.63 13.075 9.1165 13.1547 6.81 10.7188 6.31 4.81 5.31 5.31 6.31 6.81 3.81 7.81 8.31 9.31 6.31 10.4851 10.9413 3.31 9.7439 10.7188 11.5006 11.5006 10.0289 11.3751 9.5952 10.9413 12.3946 12.3946 13.3007 13.3007 11.8969 10.2083 12.1194 10.4308 10.1153 13.1049 11.3864 10.6578 13.9449 13.5855 13.2975 6.93 4.5 5.4177 4.7274 4.7274 5.4177 6.2023 6.8926 7.285 7.285 3.2274 3.9177 7.7274 8.4177 8.9801 6.8469 6 5.7731 11.3888 11.4808 10.1178 9.5347 9.5744 11.0008 11.7968 9.8781 9.0435 9.3124 12.3874 12.3874 2 13.8364 9.6158 9.9763 11.5243 10.137 10.9942 11.1787 14.2813 14.4657 13.6085 13.7683 14.178 13.4028 13.902 13.4355 12.6931 1.9293 1.8061 2.6372 2.6372 3.5032 -0.5173 -3.813 -1.9968 2.6182 4.568 -4.7528 -3.4518 1.7712 -0.2183 2.6372 1.7712 2.6372 0.9052 0.9052 3.5032 1.7712 1.7712 0.9052 0.9052 4.3692 -2.0831 -1.1933 2.6372 0.0042 2.0286 0.4052 1.4051 -2.973 -2.5393 -1.6269 3.0036 -0.1295 1.9398 0.3843 1.426 3.2983 3.6837 4.2732 4.6587 -4.7029 -2.453 4.9534 -5.5429 -1.9105 2.9129 5.5429 2.6372 2.3081 3.2478 2.8493 0.6931 0.2946 0.2946 0.6931 3.1047 3.9018 1.5591 1.1606 0.6931 0.2946 1.4301 4.6792 4.9062 4.0592 -1.6225 -0.8877 2.6297 -2.5986 -3.3947 -3.0336 -2.9938 -1.0752 -1.3441 -2.1787 -0.7495 2.5598 3.1741 0.0723 3.501 5.0804 5.5579 -5.8793 -6.0638 -5.2066 -2.4313 -1.5741 -1.3896 2.3204 3.0957 3.5054 5.405 6.1474 5.6809 3 3 5 5 8 8 8 8 8 8 8 8 8 8 8 8 15 16 24 30 31 31 32 36 36 37 38 39 41 42 43 44 20 21 23 72 32 37 38 41 42 39 40 40 43 44 47 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000400000000000000000000000000000000003C6080000580000000014000001E02000800000F3EE1982632CE83000600880225D258028208002127000888014EEE880F2736C5B39F87702A67E611DAE807DDD9F39E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(3R,5S)-1-[3-acetoxy-2-(acetoxymethyl)-2-methyl-propyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-2-ethyl-4-piperidyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(3R,5S)-1-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-ethyl-4-piperidinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(3<I>R</I>,5<I>S</I>)-1-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]-2-ethylpiperidin-4-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(3R,5S)-1-[3-acetyloxy-2-(acetyloxymethyl)-2-methylpropyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-2-ethylpiperidin-4-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(3R,5S)-1-[3-acetyloxy-2-(acetyloxymethyl)-2-methyl-propyl]-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]-2-ethyl-piperidin-4-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(3R,5S)-1-[3-acetoxy-2-(acetoxymethyl)-2-methyl-propyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-2-ethyl-4-piperidyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H47ClN2O11/c1-7-26-15-24(16-33(44)45)13-14-39(26)32(43)18-31-36(46)40(19-37(4,20-49-22(2)41)21-50-23(3)42)29-12-11-25(38)17-28(29)34(51-31)27-9-8-10-30(47-5)35(27)48-6/h8-12,17,24,26,31,34H,7,13-16,18-21H2,1-6H3,(H,44,45)/t24?,26?,31-,34-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SWSFBRXSNGJLMO-SYYYKBOGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.2868380 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H47ClN2O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 731.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CC(CCN1C(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C(O2)C4=C(C(=CC=C4)OC)OC)CC(C)(COC(=O)C)COC(=O)C)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1CC(CCN1C(=O)C[C@@H]2C(=O)N(C3=C(C=C(C=C3)Cl)[C@H](O2)C4=C(C(=CC=C4)OC)OC)CC(C)(COC(=O)C)COC(=O)C)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.2868380 51 4 2 2 0 0 0 0 1 -1