70036481 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 17 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 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 5 5 6 7 7 8 9 9 10 10 11 12 12 12 13 13 13 14 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 24 24 24 25 25 26 26 27 27 28 28 30 32 32 33 34 35 35 36 37 37 38 38 38 39 39 40 40 41 42 42 42 43 43 43 44 44 45 46 46 46 47 47 47 48 48 48 49 49 49 51 51 51 29 18 21 16 34 22 30 42 31 33 47 34 41 49 50 51 50 15 17 22 31 37 71 15 16 19 20 52 53 54 55 23 26 22 24 56 57 58 59 60 61 62 23 25 63 27 31 64 65 30 32 28 66 29 67 29 68 33 35 69 36 38 36 70 72 39 41 73 74 75 40 76 43 44 45 77 78 79 46 80 81 45 82 83 48 84 85 86 87 88 50 89 90 91 92 93 94 95 96 1 1 1 1 1 2 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 2 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 2 1 1 1 2 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 18 2 22 24 56 1 1 21 2 23 25 63 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 15.8547 11.4339 12.722 10.8104 14.32 10 14.765 11.4523 9.5 2.5 4 12.4088 8.5 12.3366 12.6313 12.0418 13.1906 11 13.2922 11.381 12.4088 11.4339 13.1906 10 12.6313 14.0846 14.0846 14.9907 14.9907 13.5869 9.5 11.8983 13.8094 12.4273 12.1208 13.0764 8 13.1075 7 6.5 8.5 15.2755 5.5 7 8 5 14.9875 4 10 3.5 2 13.1256 12.0118 11.4901 11.6675 10.6701 13.1095 13.8847 13.4749 11.5638 10.7885 11.1983 11.8078 9.4174 10.1077 14.0774 14.0774 15.5264 11.3058 11.6663 8.19 13.2143 12.653 13.5292 13.5619 6.69 15.4583 15.868 15.0928 4.9174 5.6077 6.69 8.31 5.5826 4.8923 15.592 15.1255 14.3831 3.4174 4.1077 10.5369 10.31 9.4631 2.5369 1.69 1.4631 1.6417 1.5185 -4.1251 -1.0653 2.3305 2.3496 4.2804 -5.3032 3.2156 4.9477 5.8137 -0.5059 1.4836 -2.4364 -1.4809 -3.392 0.1175 0.6175 -2.7312 -2.1417 1.741 -0.2834 1.1175 0.6175 2.716 -0.4171 1.6522 0.0967 1.1384 3.0107 1.4836 3.3961 3.9856 -5.0806 4.3711 4.6658 2.3496 -5.8137 2.3496 3.2156 3.2156 2.6253 3.2156 4.0816 4.0816 4.0816 5.2553 4.0816 4.0816 4.9477 5.8137 -1.8552 -1.4577 -3.1092 -3.8862 1.1425 -3.3236 -2.9139 -2.1387 -1.5492 -1.959 -2.7342 2.3421 0.4055 0.007 -1.0371 2.2722 -0.2153 3.2134 4.7928 0.9466 5.2703 -6.2354 -6.2682 -5.392 1.8127 2.0328 2.808 3.2178 3.0036 2.605 4.6186 4.6186 4.2937 4.6922 5.1174 5.8598 5.3933 3.8696 3.4711 3.7716 4.6186 4.3916 6.1237 6.3506 5.5037 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 17 17 18 21 23 25 25 26 27 28 30 32 33 35 37 37 39 40 41 44 23 26 24 63 27 30 32 28 29 29 33 35 36 36 39 41 40 44 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000400000000000000000000000000000000003060C0000580000000015000001E02100000000E1EE1982632CE83C00400880225D258028208002127000888014FEE880F2736C5B39F87302A67F611DAE807DDD8F38E20004160000A5000400082C00014A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[3-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methoxy-phenyl]butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]-4-methoxyphenyl]butanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[3-[[2-[(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]acetyl]amino]-4-methoxyphenyl]butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[3-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methoxyphenyl]butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 4-[3-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]-4-methoxy-phenyl]butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methoxy-phenyl]butyric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H45ClN2O10/c1-23(42)50-22-38(2,3)21-41-29-16-15-25(39)19-27(29)35(26-11-9-12-31(47-5)36(26)49-7)51-32(37(41)45)20-33(43)40-28-18-24(14-17-30(28)46-4)10-8-13-34(44)48-6/h9,11-12,14-19,32,35H,8,10,13,20-22H2,1-7H3,(H,40,43)/t32-,35-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ITUNDJPPVHVHJK-FHPVIJFVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.2762733 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H45ClN2O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 725.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)NC3=C(C=CC(=C3)CCCC(=O)OC)OC)C4=C(C(=CC=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](O[C@@H](C1=O)CC(=O)NC3=C(C=CC(=C3)CCCC(=O)OC)OC)C4=C(C(=CC=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 139 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 724.2762733 51 2 2 0 0 0 0 0 1 -1