70036577 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 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 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 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 41 41 42 43 43 43 44 44 44 45 45 46 46 46 47 48 48 48 49 49 49 51 51 51 52 52 52 53 53 53 29 18 21 16 34 22 30 44 31 33 48 34 42 51 50 52 50 15 17 22 31 37 73 15 16 19 20 54 55 56 57 23 26 22 24 58 59 60 61 62 63 64 23 25 65 27 31 66 67 30 32 28 68 29 69 29 70 33 35 71 36 38 36 72 74 39 42 75 76 77 40 78 41 45 43 79 80 47 46 81 82 83 84 85 47 88 49 86 87 89 90 91 92 50 93 94 95 96 97 53 98 99 100 101 102 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 2 22 24 58 1 1 21 2 23 25 65 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 99 100 101 102 17.3547 12.9339 14.222 12.3104 15.82 11.5 16.265 12.9523 11 3.5 3.5 13.9088 10 13.8366 14.1313 13.5418 14.6906 12.5 14.7922 12.881 13.9088 12.9339 14.6906 11.5 14.1313 15.5846 15.5846 16.4907 16.4907 15.0869 11 13.3983 15.3094 13.9273 13.6208 14.5764 9.5 14.6075 8.5 8 7 10 6.5 16.7755 8.5 5.5 9.5 16.4875 5 4 11.5 2.5 2 14.6256 13.5118 12.9901 13.1675 12.1701 14.6095 15.3847 14.9749 13.0638 12.2885 12.6983 13.3078 10.9174 11.6077 15.5774 15.5774 17.0264 12.8058 13.1663 9.69 14.7143 14.153 15.0292 15.0619 8.19 6.4174 7.1077 7.0826 6.3923 16.9583 17.368 16.5928 4.9174 5.6077 8.19 9.81 17.092 16.6255 15.8831 5.5826 4.8923 12.0369 11.81 10.9631 1.9174 2.6077 2.5369 1.69 1.4631 1.2087 1.0855 -4.5581 -1.4983 1.8975 1.9166 3.8474 -5.7362 2.7826 5.3807 3.6486 -0.939 1.0506 -2.8695 -1.9139 -3.825 -0.3155 0.1845 -3.1642 -2.5747 1.308 -0.7164 0.6845 0.1845 2.283 -0.8501 1.2192 -0.3363 0.7053 2.5777 1.0506 2.9631 3.5526 -5.5137 3.938 4.2328 1.9166 -6.2467 1.9166 2.7826 2.7826 2.7826 3.6486 2.1923 3.6486 3.6486 3.6486 4.8223 4.5147 4.5147 3.6486 5.3807 6.2467 -2.2882 -1.8907 -3.5422 -4.3193 0.7095 -3.7566 -3.3469 -2.5717 -1.9822 -2.392 -3.1672 1.9091 -0.0275 -0.4261 -1.4701 1.8392 -0.6484 2.7804 4.3598 0.5136 4.8373 -6.6684 -6.7012 -5.825 1.3796 2.5706 2.172 3.8607 4.2592 1.5998 2.375 2.7847 3.4366 3.038 4.1856 4.1856 4.6844 5.4268 4.9603 4.7267 5.1252 3.3386 4.1856 3.9586 5.1686 4.7701 6.5567 6.7836 5.9367 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 42 45 23 26 24 65 27 30 32 28 29 29 33 35 36 36 39 42 40 45 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 1200 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 19 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 ethyl 5-[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]pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[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]pentanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[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]pentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[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]pentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 5-[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]pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[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]valeric acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H49ClN2O10/c1-8-51-36(46)15-10-9-12-26-16-19-32(48-5)30(20-26)42-35(45)22-34-39(47)43(23-40(3,4)24-52-25(2)44)31-18-17-27(41)21-29(31)37(53-34)28-13-11-14-33(49-6)38(28)50-7/h11,13-14,16-21,34,37H,8-10,12,15,22-24H2,1-7H3,(H,42,45)/t34-,37-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TWJPGRBHHYMPSI-ZLHGTEGGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 752.3075735 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H49ClN2O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 753.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCCC1=CC(=C(C=C1)OC)NC(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C(O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)COC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCCCC1=CC(=C(C=C1)OC)NC(=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)(C)COC(=O)C 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 2021.05.07 752.3075735 53 2 2 0 0 0 0 0 1 -1