5388983 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 6 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 24 25 26 26 27 27 28 28 28 29 30 30 31 31 31 32 34 34 35 35 35 36 36 37 37 37 38 38 40 40 40 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 55 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 25 41 23 79 33 47 33 39 55 41 45 61 45 51 112 123 124 20 27 31 22 29 35 43 57 100 49 52 54 20 22 24 26 21 65 25 28 30 23 66 25 33 27 67 68 69 29 34 70 71 37 72 73 36 32 74 32 75 76 77 38 78 80 81 82 39 83 84 85 86 39 40 42 43 45 46 44 87 88 50 48 49 89 90 91 92 93 94 95 51 96 97 98 99 53 56 52 58 101 102 54 103 104 105 106 107 108 109 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 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 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 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 24 26 1 1 20 15 21 19 65 2 1 21 20 25 28 30 1 1 22 16 23 19 66 2 1 23 3 22 25 33 1 1 25 2 23 21 69 2 1 40 38 42 43 45 1 1 44 42 49 48 89 2 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 12.7055 5.384 6.6514 7.3946 7.1867 6.7539 6.6711 5.1025 3.8176 7.7667 13.5716 11.8395 12.2055 13.2055 2.9575 6.037 3.2419 5.4601 4.4972 3.8718 4.1607 5.4116 5.7004 4.1122 5.0749 4.8339 2.6687 4.4697 5.7482 3.5352 2.3321 2.6209 6.4435 4.545 6.988 6.3736 3.8005 5.1705 6.0848 4.8614 5.693 5.8125 3.9343 6.3424 4.4868 5.0239 8.1377 7.2177 6.2032 3.4648 7.2368 6.3817 3.6727 4.4607 7.732 2.4863 2.3488 8.2362 1.6797 1.3951 6.2413 8.7661 0.717 0.5738 3.6091 6.243 4.6884 3.871 5.6814 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 6.98 3.3398 3.3857 4.2613 5.8269 6.4104 7.1738 4.5631 4.609 5.4846 7.7229 8.5985 8.5526 7.4314 7.8291 6.8162 6.4685 2.9309 6.8088 6.0187 3.4472 3.0548 4.6592 3.9549 7.6031 8.3385 7.8609 8.1073 8.8111 7.4757 1.7725 1.3165 6.3276 6.8553 6.155 9.2919 9.0947 8.2403 0.2296 0 14.1085 11.3026 6.5473 2.155 4.1096 3.4405 2.4624 8.5999 0.996 7.287 7.3319 12.5471 7.0473 6.0473 7.4133 5.6812 4.3836 5.3842 8.6635 11.8187 4.8839 4.1893 3.3004 4.6896 3.8006 5.9196 3.106 6.4675 5.2726 2.3493 6.2732 2.6057 3.689 2.8 3.1315 7.3565 5.6932 6.9678 1.6062 8.0511 7.8568 9.0022 1.2039 9.3112 9.3768 10.1593 8.075 0.4608 2.7714 10.6805 11.1495 10.2597 11.6991 12.2528 11.2379 11.8536 8.392 10.0846 9.1001 11.6642 10.7339 8.6966 7.447 12.5122 10.3526 9.3271 4.9977 4.5129 6.1482 6.4907 2.9771 5.8471 5.0601 1.8607 2.6404 2.0161 4.1776 3.398 2.3393 7.4854 4.5704 5.1036 5.8848 6.2829 6.8389 2.021 1.1454 1.1913 8.6914 9.1472 9.9825 0.8756 0 0.0459 2.3106 2.3565 3.2322 10.0985 10.7833 11.0561 11.7099 8.1271 12.7022 12.7554 11.8154 11.1875 12.4409 12.2121 7.7856 8.2631 8.9985 11.0577 11.4319 13.0946 11.3469 8.0816 6.8331 7.5333 8.061 12.1837 13.038 12.8408 10.7357 9.0921 6.7373 6.3573 8 8 6 5 5 6 6 6 8 8 8 8 8 8 5 8 6 8 5 8 8 8 8 8 8 17 17 19 20 21 22 23 25 26 26 29 34 36 38 40 43 44 50 51 56 56 57 59 60 63 43 57 24 65 28 66 3 2 29 34 36 38 39 39 45 50 89 56 10 57 59 60 63 64 64 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1780 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 00000371F07FBC00400000000000000000000000000162C580003C60C102000000005881F400001E00100800000F7CE19E0632CEF3C99680A80324F24C328288202122200899217E6C980F26FEC4F59B86702867F019DBE807FAD9F39FA8000202000A0000508006040814A000000000000000 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,15R,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-carboxylate;sulfuric acid 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,15R,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-carboxylic acid methyl ester;sulfuric acid 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>R</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-carboxylate;sulfuric acid 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,15R,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-carboxylate;sulfuric acid 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,15R,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-carboxylate;sulfuric acid 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,15R,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-carboxylic acid methyl ester;sulfuric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42-,43+,44+,45-,46-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KDQAABAKXDWYSZ-PNYVAJAMSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 908.38775915 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C46H60N4O13S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 909.1 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)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)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)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 237 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 908.38775915 64 9 9 0 0 0 0 0 2 -1