11953931 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 99 100 101 102 103 104 8 8 8 8 8 7 7 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 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 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 22 22 23 23 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 30 30 32 32 33 33 33 34 34 35 35 35 36 37 37 37 38 38 39 40 40 41 41 43 44 44 44 45 45 46 46 47 47 47 48 48 49 49 49 50 50 51 52 52 52 21 35 21 31 47 42 52 42 10 16 18 17 24 68 34 40 44 36 43 87 11 13 53 14 17 21 14 15 16 54 15 19 55 56 57 58 59 60 61 20 22 62 63 25 64 65 22 23 66 67 24 26 27 69 70 71 31 72 28 73 29 31 32 36 74 32 33 38 75 76 77 34 42 78 37 79 80 81 82 39 39 83 84 40 45 41 85 86 43 46 48 88 89 90 49 91 50 92 93 94 95 51 96 97 98 99 51 100 101 102 103 104 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 10 6 13 11 53 2 1 11 10 14 17 21 1 1 12 14 16 15 54 2 1 13 10 19 15 55 2 1 29 28 32 36 74 1 1 30 32 38 33 75 2 1 33 30 34 42 78 3 1 34 8 33 37 79 1 1 38 30 40 45 49 91 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 99 100 101 102 103 104 10.973 9.2412 5.3912 2.7248 3.4007 10.0615 9.4255 4.0133 7.9311 10.685 10.4624 12.2127 11.6755 11.215 12.4445 11.7657 9.5615 9.0615 11.8867 8.6605 10.2399 8.438 7.9754 8.4472 12.8388 6.941 7.9173 6.8821 6.3604 4.5641 6.3906 5.3726 4.4087 4.9972 10.7505 6.949 5.9851 3.603 6.7935 3.335 7.6809 3.6839 8.3825 4.2163 2.8908 7.9353 4.9199 9.3872 3.1428 8.9339 9.6647 2 10.8741 12.4277 12.2661 10.716 11.4922 13.0164 12.7782 12.3837 11.8235 9.1994 8.5029 11.8025 11.2672 8.0514 7.8794 9.8729 13.0284 13.4291 12.6492 6.653 8.2179 6.0038 4.189 5.6242 4.8904 3.8597 5.0109 10.146 10.6125 11.3549 5.7335 6.4673 2.7784 2.964 8.213 3.6092 4.3421 4.8234 2.2931 7.4926 5.4668 4.6278 4.3731 9.8196 3.7428 3.299 2.5428 9.0931 10.2645 1.5728 1.5506 2.4272 0.4736 1.2037 0.6103 -3.0138 -4.2562 3.8855 0.7101 -3.604 -1.8417 3.1036 2.1287 1.7079 3.426 1.4085 2.7234 3.4177 1.6948 3.8855 4.4034 2.1287 1.1538 3.1036 1.4084 0.5334 4.7092 1.4544 -0.3561 -0.334 -1.1872 -1.6203 0.5774 -1.0317 -2.6082 -3.4166 -0.5013 -1.9956 -3.5721 -1.902 -2.9835 -2.867 -3.4316 -3.2971 -2.7274 -4.5831 -1.1999 -4.4353 1.4923 -2.9781 -0.2321 -4.7092 -3.9757 -3.7028 3.9323 0.8855 3.6144 1.0406 0.8539 2.484 3.2459 3.468 4.035 4.4899 4.1545 5.0177 4.4272 3.5884 2.8346 0.2809 4.1189 4.8988 5.2995 2.0035 -0.8984 -0.4156 -0.8576 -0.4651 -0.642 -2.32 -4.2665 -0.3634 -1.1058 -0.6393 -4.1387 -3.9618 -2.5939 -3.3638 -1.2895 -4.709 -5.1902 -4.4573 -1.3646 -4.8695 1.7844 2.0391 1.2001 -2.5338 -0.3884 0.3679 -0.0759 -5.3084 -4.1327 -3.2534 -4.13 -4.1522 8 8 8 8 6 6 6 5 8 8 8 8 8 8 8 8 5 5 3 6 8 8 8 8 8 8 8 8 7 7 9 9 10 11 12 13 17 20 23 23 24 26 27 28 29 30 33 34 36 39 41 41 43 46 48 50 17 24 36 43 53 21 54 19 20 23 24 26 27 31 28 31 74 75 42 79 39 41 43 46 48 50 51 51 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1410 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FB800000000000000000000000000000162C000003C78F1020580180058B1FE00001E00100000000F2CC19E0632CEF3C99400A80324F24C008288202122200899213E6C980C26FAC4F59B84302866D011C8E807B8D9F38FC0400140000A00009080068000140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1<I>S</I>,15<I>S</I>,17<I>S</I>,18<I>S</I>)-17-ethyl-6-[(1<I>R</I>,12<I>R</I>,14<I>R</I>,15<I>E</I>)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.0<SUP>3,11</SUP>.0<SUP>4,9</SUP>]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>13,18</SUP>]nonadeca-2(10),4,6,8-tetraene-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1S,15S,17S,18S)-17-ethyl-6-[(1R,12R,14R,15E)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1S,15S,17S,18S)-6-[(1R,12R,14R,15E)-18-carbomethoxy-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/b25-8-/t23-,24-,28-,31+,35+,37?,40-,43+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VCMIRXRRQJNZJT-XRMSBCOFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 704.39377077 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C43H52N4O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 704.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1CC2CC3(C1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6CC7C(C(CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)[C@H]6C[C@@H]\7C([C@@H](CC8=C6NC9=CC=CC=C89)N(C/C7=C/C)C)C(=O)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 99.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 704.39377077 52 8 7 1 1 1 0 0 1 -1