5978 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 8 8 8 8 8 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 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 1 1 1 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 24 25 25 26 27 27 27 28 30 30 31 31 31 32 32 33 34 34 36 36 36 37 38 38 38 39 40 40 40 42 42 42 43 43 43 44 44 44 45 45 46 46 47 47 48 48 49 49 49 50 50 51 51 52 52 52 53 54 54 54 55 55 56 56 57 57 57 58 58 58 59 59 60 21 37 19 75 29 43 29 33 35 52 37 41 58 41 47 106 16 23 27 18 26 33 45 48 50 39 53 94 16 18 20 22 17 61 21 24 25 19 62 21 29 23 63 64 65 26 30 66 67 31 68 69 28 70 32 28 71 72 73 34 74 76 77 78 35 79 80 35 36 38 39 41 42 40 81 82 46 44 45 83 84 85 86 87 88 89 47 90 91 92 93 49 51 48 54 95 96 50 97 98 99 100 53 55 101 102 103 56 57 104 105 59 107 60 108 109 110 111 112 113 114 60 115 116 1 1 1 1 1 1 2 2 1 1 2 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 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 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 2 1 1 15 16 18 20 22 1 1 16 11 17 15 61 2 1 17 16 21 24 25 1 1 18 12 19 15 62 2 1 19 2 18 21 29 1 1 21 1 19 17 65 2 1 36 34 38 39 41 1 1 40 38 44 45 83 1 1 47 10 44 48 54 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 6.8102 8.0777 8.8208 8.613 9.1574 8.1801 8.0974 6.5287 5.2439 9.193 4.3838 7.4632 6.8864 4.6681 5.9235 5.298 5.5869 6.8378 7.1266 5.5384 6.5012 6.2601 4.0949 5.8959 4.9614 7.1744 3.7583 4.0472 7.8698 5.9713 5.2268 7.7998 8.4143 6.5967 7.511 6.2877 7.1192 7.2388 5.3605 7.7687 5.9131 6.4501 9.564 8.644 7.6295 4.891 8.6631 7.808 5.099 5.887 3.9125 9.1583 3.775 9.6625 3.1059 2.8214 10.1924 7.6676 2.1432 2 5.0354 7.6692 6.1147 5.2972 7.1076 3.8617 3.5125 6.2776 6.4433 5.153 3.3766 3.2109 3.6323 5.3648 8.4925 4.766 4.8119 5.6875 8.4063 8.5432 7.2532 7.8367 8.6001 5.9894 6.0352 6.9108 9.1491 10.0247 9.9788 8.8576 9.2554 8.2424 7.8948 4.3572 8.2351 7.4449 4.8734 4.481 6.0854 5.3812 9.0294 9.7647 9.2872 9.5336 10.2373 8.9019 3.1988 2.7427 10.7182 10.5209 9.6666 7.7538 8.2815 7.5813 1.6558 1.4262 -4.6227 -2.668 -3.3371 -4.3152 -1.7535 1.8223 -5.7817 0.5093 0.5543 5.7695 -2.394 -1.3934 5.041 1.8859 -1.8937 -2.5883 -3.4773 -2.088 -2.977 -0.8581 -3.6716 -0.3101 -1.505 -4.4284 -4.1719 -0.5045 -3.0886 -3.9776 -3.6462 0.5788 -5.1715 0.1902 -1.0844 1.2735 1.0791 2.2245 -5.5738 2.5336 2.5991 3.3816 1.2974 -6.3169 -4.0063 3.9029 4.3719 3.4821 4.9214 5.4752 4.4602 5.0759 3.3069 1.6144 2.3224 4.8865 3.9562 1.9189 5.7346 0.6694 3.5749 2.5494 -1.78 -2.2648 -0.6294 -0.2869 -3.8006 -0.9306 -1.7176 -4.9169 -4.1373 -4.7616 -2.6001 -3.3797 -4.4384 0.7078 -2.2072 -4.7566 -5.6323 -5.5864 0.0613 -0.4779 1.9137 2.3696 3.2049 -5.902 -6.7776 -6.7318 -4.467 -4.4211 -3.5455 3.3208 4.0056 4.2784 4.9322 1.3495 5.9246 5.9778 5.0378 4.4098 5.6633 5.4345 1.0079 1.4855 2.2208 4.2801 4.6543 6.3169 4.5692 1.304 5.406 6.2604 6.0631 0.0554 0.7557 1.2834 3.9581 2.3144 8 8 6 5 5 6 6 6 8 8 8 8 8 8 5 8 5 8 5 8 8 8 8 8 8 14 14 15 16 17 18 19 21 22 22 26 30 32 34 36 39 40 46 47 51 51 53 55 56 59 39 53 20 61 24 62 2 1 26 30 32 34 35 35 41 46 83 51 10 53 55 56 59 60 60 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1750 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBC00000000000000000000000000000162C580003C60C102000000005881F400001E00100800000F7CE19E0632CEF3C99600A80324F2DC028288202122200899217E6C980F26FEC4F59B86702867F619DBE807FAD9F39FA8000202000A0000508006040814A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1<I>R</I>,9<I>R</I>,10<I>S</I>,11<I>R</I>,12<I>R</I>,19<I>R</I>)-11-acetyloxy-12-ethyl-4-[(13<I>S</I>,15<I>S</I>,17<I>S</I>)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.0<SUP>4,12</SUP>.0<SUP>5,10</SUP>]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.0<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>16,19</SUP>]nonadeca-2,4,6,13-tetraene-10-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-13-methoxycarbonyl-17-oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-methanoyl-5-methoxy-10-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,9R,10S,11R,12R,19R)-11-acetoxy-4-[(13S,15S,17S)-13-carbomethoxy-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OGWKCGZFUXNPDA-XQKSVPLYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 824.39964400 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C46H56N4O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 825.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 171 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 824.39964400 60 9 9 0 0 0 0 0 1 -1