8935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 16 8 8 8 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 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 10 10 11 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 28 28 28 29 30 30 31 31 31 32 35 35 36 36 36 37 37 37 38 38 39 39 41 41 41 42 42 42 43 44 44 44 46 46 46 47 47 47 48 48 48 49 49 50 50 51 51 52 52 53 53 53 54 54 54 55 55 56 56 57 58 58 58 59 59 60 60 61 61 61 62 62 62 63 63 64 11 12 13 14 23 79 33 46 34 47 33 34 40 54 45 61 45 51 112 123 124 20 27 31 22 29 36 43 57 100 49 52 55 20 22 25 26 21 65 24 28 30 23 66 24 33 34 67 27 68 69 29 35 70 71 37 72 73 38 32 74 32 75 76 77 39 78 80 81 82 83 84 85 40 86 40 41 42 43 45 44 87 88 50 48 49 89 90 91 92 93 94 95 51 96 97 98 99 53 56 52 58 101 102 55 103 104 105 106 107 108 109 57 59 60 62 110 111 63 113 64 114 115 116 117 118 119 120 64 121 122 1 1 2 2 1 1 1 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 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 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 19 20 22 25 26 1 1 20 15 21 19 65 2 1 21 20 24 28 30 1 1 22 16 23 19 66 2 1 23 2 22 24 33 1 1 24 21 34 23 67 2 1 41 39 42 43 45 1 1 44 42 48 49 89 3 1 51 10 48 52 58 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 12.6667 6.6514 7.3946 4.7148 6.9131 5.9996 6.7539 5.1025 3.8176 7.7667 13.5328 11.8007 12.1667 13.1667 2.9575 6.037 3.2419 5.4601 4.4972 3.8718 4.1607 5.4116 5.7004 5.0749 4.1122 4.8339 2.6687 4.4697 5.7482 3.5352 2.3321 2.6209 6.4435 5.384 4.545 6.988 3.8005 6.3736 5.1705 6.0848 4.8614 5.8125 3.9343 6.3424 4.4868 8.1377 5.0239 7.2177 6.2032 3.4648 7.2368 6.3817 3.6727 7.732 4.4607 2.4863 2.3488 8.2362 1.6797 1.3951 6.2413 8.7057 0.717 0.5738 3.6091 6.243 5.6814 4.6884 3.871 2.4355 2.0862 4.8514 5.0171 3.7268 1.9504 1.7846 2.2061 3.9386 7.0663 7.1796 7.5777 6.7964 3.3398 3.3857 4.2613 6.98 5.8269 6.4104 6.7761 7.7229 8.5985 8.5526 4.4342 5.2154 5.6135 7.4314 7.8291 6.8162 6.4685 2.9309 6.8088 6.0187 3.4472 3.0548 7.6031 8.3385 7.8609 4.6592 3.9549 8.8259 8.1499 7.4757 1.7725 1.3165 6.3276 6.8553 6.155 8.1582 8.9968 9.2531 0.2296 0 14.0697 11.2638 6.6117 4.2386 3.5694 1.5407 2.3775 1.4958 8.7288 7.4159 7.4608 12.676 7.1117 6.1117 7.4778 5.7457 4.5126 5.5131 8.7924 11.9476 5.0128 4.3182 3.4292 4.8185 3.9295 3.2349 6.0485 6.5964 5.4015 2.4782 6.4021 2.7346 3.8179 2.929 3.2604 2.2839 7.4854 5.8222 1.735 7.0967 8.18 7.9857 9.1311 9.4401 9.5057 10.2882 8.2039 2.9003 0.5897 10.8094 11.2784 10.3886 11.828 12.3817 11.3668 8.5209 11.9825 10.2135 9.229 11.7931 10.8628 8.8255 7.576 10.9101 10.4815 9.456 5.1266 4.6418 3.106 6.2772 6.6196 5.976 5.189 1.9896 2.7693 2.145 4.3065 3.5269 2.4682 7.6143 4.6993 5.2325 6.0138 6.4118 2.1499 1.2743 1.3202 6.9678 8.8203 9.2762 9.8451 2.4396 2.4854 3.361 0.3981 0 0.7812 10.2274 10.9122 11.185 11.8388 8.256 12.8311 12.8843 11.9443 11.3164 7.9145 8.392 9.1274 12.5698 12.341 11.9847 12.407 13.2235 11.4758 8.2105 6.962 7.6622 8.1899 10.6191 10.3627 11.2012 10.8647 9.221 6.8017 6.4217 8 8 6 5 5 6 6 6 8 8 8 8 8 8 5 8 3 8 5 8 8 8 8 8 8 17 17 19 20 21 22 23 24 26 26 29 35 38 39 41 43 44 50 51 56 56 57 59 60 63 43 57 25 65 28 66 2 34 29 35 38 39 40 40 45 50 48 56 10 57 59 60 63 64 64 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1780 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC00400000000000000000000000000162C580003C60C102000000005881F400001E00100800000F6CC19E0632CEF3C99680A80324F24C328288202122200899217E6C980F26FEC4F59B84702867F019DBE807FFD9F39FA8000202000A0000D080068408342000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,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]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate;sulfuric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,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]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid dimethyl ester;sulfuric acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (1<I>R</I>,9<I>R</I>,10<I>R</I>,11<I>R</I>,12<I>S</I>,19<I>S</I>)-12-ethyl-4-[(13<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]-10-hydroxy-5-methoxy-8-methyl-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-10,11-dicarboxylate;sulfuric acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,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]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate;sulfuric acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13S,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]-5-methoxy-8-methyl-10-oxidanyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate;sulfuric acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9R,10R,11R,12S,19S)-4-[(13S,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-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylic acid dimethyl ester;sulfuric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-27-24-45(40(52)58-6,36-29(15-19-49(25-27)26-42)28-13-10-11-14-32(28)47-36)31-21-30-33(22-34(31)56-4)48(3)39-44(30)17-20-50-18-12-16-43(9-2,38(44)50)35(37(51)57-5)46(39,55)41(53)59-7;1-5(2,3)4/h10-14,16,21-22,27,35,38-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t27?,35-,38+,39-,42+,43+,44-,45+,46-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PQRHLAKBRMUOGG-BAMZTYORSA-N Log P XLogP 7 E_XLOGP 3.328 Cactvs xemistry.com 2006.06.22 4.711 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 908.38775915 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H60N4O13S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 909.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O.OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@]1(CC2C[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)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 237 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 908.38775915 64 9 8 1 0 0 0 0 2 -1