70234986 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 17 17 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 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 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 29 29 31 31 31 31 32 32 33 33 33 34 34 34 35 35 36 37 37 39 40 40 42 42 42 43 43 43 28 36 23 24 18 30 38 75 38 39 42 41 43 12 15 18 30 32 33 13 14 44 19 20 21 16 45 46 17 22 17 47 48 26 23 49 50 51 52 53 54 55 56 57 24 27 25 58 29 59 30 60 61 28 62 28 63 36 37 32 34 38 64 65 66 35 67 68 35 69 70 71 72 39 40 73 41 41 74 76 77 78 79 80 81 1 1 1 1 2 2 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 12 10 14 13 44 2 1 23 3 18 25 58 1 1 24 3 22 29 59 1 1 31 32 34 38 64 3 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 8.4378 8.2504 6.2665 3.91 6.3932 5.221 6.6521 10.2002 10.7898 4.8656 4.9621 3.996 2.998 4.0658 5.7665 5.0043 5.8604 4.6431 2 3.0612 2.9348 6.6675 5.2665 6.89 4.8327 6.7178 7.5358 7.5611 7.865 5.396 5.0915 5.5254 3.9649 4.0943 3.531 8.5451 8.1597 5.6549 9.5201 9.1346 9.8148 11.1752 11.0845 4.7575 3.4492 3.8964 4.6437 5.4395 1.9608 1.3812 2.0392 2.4424 3.1003 3.6799 3.5536 2.8956 2.316 5.5964 7.0948 4.3888 4.3293 6.7265 8.0634 5.7098 5.9693 6.0288 3.3681 4.0266 4.2473 3.5292 3.0872 3.0276 7.738 9.3174 5.5702 11.3131 11.7796 11.0372 11.677 11.2673 10.4921 -5.0717 -3.6346 -1.3867 -1.4884 0.2658 4.6959 3.7202 -3.1896 -1.2785 -3.1435 1.2415 -3.7169 -3.7801 -4.7562 -3.5774 -5.2081 -4.6148 -2.1686 -3.8433 -4.7781 -2.7821 -3.1435 -1.3867 -2.1686 -0.4857 -5.0981 -3.6068 -4.5907 -1.946 0.3405 2.9687 2.0677 1.3162 3.0434 2.2172 -2.6791 -0.9905 3.7949 -2.4566 -0.7679 -1.501 -2.9671 -0.3229 -4.0945 -4.6913 -5.3526 -5.7125 -5.6498 -3.2245 -3.8825 -4.4621 -4.8172 -5.3968 -4.7389 -2.7429 -2.1633 -2.8213 -0.8617 -1.5833 -0.0528 -0.8477 -5.718 -3.2811 2.9223 1.6348 2.4296 1.1483 0.6993 3.6442 3.2984 2.6501 1.8552 -0.536 -0.1755 5.2081 -3.5715 -2.8291 -2.3626 -0.5056 0.2696 -0.1401 6 8 8 8 8 5 6 8 8 8 8 3 8 8 8 8 12 15 15 17 22 23 24 26 27 29 29 31 36 37 39 40 44 17 22 26 27 25 29 28 28 36 37 38 39 40 41 41 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000600000000000000000000000000000000003C7881000580000000B14000001E02000800000F3EE1982632CE83000600880225D258028208002125400888014ECF880F263FC5B39F87702A66E611DAE807DDF1FE0F20004321000348004000864200069000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(2S,10S,12R)-2-tert-butyl-7-chloro-10-(2-chloro-3,4-dimethoxy-phenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(2S,10S,12R)-2-tert-butyl-7-chloro-10-(2-chloro-3,4-dimethoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]-1-oxoethyl]-3-piperidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(2<I>S</I>,10<I>S</I>,12<I>R</I>)-2-<I>tert</I>-butyl-7-chloro-10-(2-chloro-3,4-dimethoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.0<SUP>5,14</SUP>]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(2S,10S,12R)-2-tert-butyl-7-chloro-10-(2-chloro-3,4-dimethoxyphenyl)-13-oxo-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]piperidine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(2S,10S,12R)-2-tert-butyl-7-chloranyl-10-(2-chloranyl-3,4-dimethoxy-phenyl)-13-oxidanylidene-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]ethanoyl]piperidine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(2S,10S,12R)-2-tert-butyl-7-chloro-10-(2-chloro-3,4-dimethoxy-phenyl)-13-keto-11-oxa-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl]acetyl]nipecotic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H38Cl2N2O7/c1-32(2,3)24-11-8-17-13-19(33)14-21-27(17)36(24)30(38)23(15-25(37)35-12-6-7-18(16-35)31(39)40)43-28(21)20-9-10-22(41-4)29(42-5)26(20)34/h9-10,13-14,18,23-24,28H,6-8,11-12,15-16H2,1-5H3,(H,39,40)/t18?,23-,24+,28-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SJDDGJGMRJGRRB-BSXZWQLDSA-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 2021.05.07 632.2056069 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H38Cl2N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 633.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C1CCC2=C3N1C(=O)C(OC(C3=CC(=C2)Cl)C4=C(C(=C(C=C4)OC)OC)Cl)CC(=O)N5CCCC(C5)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)[C@@H]1CCC2=C3N1C(=O)[C@H](O[C@@H](C3=CC(=C2)Cl)C4=C(C(=C(C=C4)OC)OC)Cl)CC(=O)N5CCCC(C5)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.2056069 43 4 3 1 0 0 0 0 1 -1