70237440 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 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 1 2 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 28 28 30 30 30 30 31 31 32 32 32 33 33 33 34 34 35 36 36 38 39 39 40 41 41 41 42 42 42 27 22 23 17 29 35 41 37 75 37 38 42 11 14 17 29 31 32 12 13 43 18 19 20 15 44 45 16 21 16 46 47 25 22 48 49 50 51 52 53 54 55 56 23 26 24 57 28 58 29 59 60 27 61 27 62 35 36 31 33 37 63 64 65 34 66 67 34 68 69 70 71 38 39 72 40 40 73 74 76 77 78 79 80 81 1 1 1 2 2 1 1 1 1 2 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 1 11 9 13 12 43 2 1 22 2 17 24 57 1 1 23 2 21 28 58 1 1 30 31 33 37 63 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 6.2665 3.91 6.3932 8.2504 5.221 6.6521 10.2002 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 8.9306 11.1752 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 7.1708 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 10.4193 5.5702 8.4761 9.3523 9.385 11.3131 11.7796 11.0372 -5.0717 -1.3867 -1.4884 0.2658 -3.6346 4.6959 3.7202 -3.1896 -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 -4.3677 -2.9671 -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 -1.3662 -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 -1.363 5.2081 -4.7894 -4.8222 -3.946 -3.5715 -2.8291 -2.3626 6 8 8 8 8 5 5 8 8 8 8 3 8 8 8 8 11 14 14 16 21 22 23 25 26 28 28 30 35 36 38 39 43 16 21 25 26 24 58 27 27 35 36 37 38 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1000 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 00000371F07F38000400000000000000000000000000000000003C7881000580000000B14000001E02000800000F3EE1982632CE83000600880225D258028208002125000888014ECE880F273EC5B39F87702A67E611DAE807DDD1F30F00004320000A40000000864000148000000000000000 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-(2,3-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 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-(2,3-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-(2,3-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-(2,3-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-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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/C32H39ClN2O7/c1-32(2,3)25-12-11-18-14-20(33)15-22-27(18)35(25)30(37)24(16-26(36)34-13-7-8-19(17-34)31(38)39)42-28(22)21-9-6-10-23(40-4)29(21)41-5/h6,9-10,14-15,19,24-25,28H,7-8,11-13,16-17H2,1-5H3,(H,38,39)/t19?,24-,25+,28-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OUGSYMYRPYMGBH-WSTSMQLOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 598.2445793 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H39ClN2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 599.1 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(=CC=C4)OC)OC)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(=CC=C4)OC)OC)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 2021.05.07 598.2445793 42 4 3 1 0 0 0 0 1 -1