5388992 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 16 8 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 2 2 3 3 4 4 5 6 7 7 8 9 9 10 11 11 12 13 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 21 21 22 22 22 23 23 24 24 25 25 25 26 27 27 28 28 29 29 29 30 30 31 32 32 32 33 35 35 36 36 36 37 37 38 39 39 41 41 41 42 43 43 43 44 45 45 45 47 47 47 48 48 48 49 49 49 50 50 51 51 52 52 53 53 54 54 54 55 55 56 56 56 57 57 58 59 59 59 60 60 61 61 62 62 62 63 63 63 64 64 65 12 13 14 15 26 42 24 80 34 48 34 38 40 56 42 46 62 46 52 111 122 123 21 28 32 23 31 38 44 58 99 50 53 55 21 23 25 27 22 66 26 29 30 24 67 26 34 28 68 69 70 31 35 71 72 36 73 74 33 75 37 33 76 77 78 39 79 81 82 83 40 84 85 40 41 43 44 46 47 45 86 87 51 49 50 88 89 90 91 92 93 94 52 95 96 97 98 54 57 53 59 100 101 55 102 103 104 105 106 107 108 58 60 61 63 109 110 64 112 65 113 114 115 116 117 118 119 65 120 121 1 1 2 2 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 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 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 20 21 23 25 27 1 1 21 16 22 20 66 2 1 22 21 26 29 30 1 1 23 17 24 20 67 2 1 24 3 23 26 34 1 1 26 2 24 22 70 2 1 41 39 43 44 46 1 1 45 43 50 49 88 2 1 52 11 49 53 59 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 12.7054 5.384 6.6514 7.3946 7.1867 7.7312 6.7539 6.6711 5.1025 3.8176 7.7667 13.5714 11.8394 12.2054 13.2054 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 3.5352 5.7482 2.3321 2.6209 6.4435 4.545 3.8005 6.3736 6.988 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 3.3398 3.3857 4.2613 6.98 7.1169 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 14.1084 11.3024 6.5473 2.155 4.1096 3.4405 2.4624 5.0241 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 2.6057 6.2732 3.689 2.8 3.1315 7.3565 1.6062 6.9678 5.6932 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 2.021 1.1454 1.1913 6.8389 6.2997 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 18 18 20 21 22 23 24 26 27 27 31 35 37 39 41 44 45 51 52 57 57 58 60 61 64 44 58 25 66 29 67 3 2 31 35 37 39 40 40 46 51 88 57 11 58 60 61 64 65 65 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1830 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 00000371F07FBC00400000000000000000000000000162C580003C60C102000000005881F400001E00100800000F7CE19E0632CEF3C99680A80324F2DC328288202122200899217E6C980F26FEC4F59B86702867F619DBE807FAD9F39FA8000202000A0000508006040814A000000000000000 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]-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;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]-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;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]-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;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]-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;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]-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;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-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;sulfuric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C46H56N4O10.H2O4S/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;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(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 AQTQHPDCURKLKT-PNYVAJAMSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 922.36702371 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C46H58N4O14S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 923.0 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.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=O)(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 2021.10.14 254 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 922.36702371 65 9 9 0 0 0 0 0 2 1