21141129 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 30 31 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 38 38 39 39 39 40 40 41 41 42 42 42 43 44 44 45 45 46 46 46 47 48 48 49 49 49 50 52 52 53 53 53 54 54 54 55 55 56 56 58 58 58 59 60 60 60 61 63 63 63 64 64 64 65 65 65 66 66 67 67 68 68 69 69 69 70 70 71 71 72 73 73 73 74 75 75 76 76 77 77 77 78 78 78 79 79 80 81 81 81 82 82 82 83 83 84 84 84 85 85 86 86 86 87 87 88 88 88 89 89 43 59 41 112 51 64 51 57 69 59 62 77 62 82 160 83 161 84 162 85 163 86 164 87 165 88 166 89 167 90 168 91 169 92 170 93 171 94 172 95 173 96 174 97 175 90 91 92 93 94 95 96 97 38 45 49 40 47 53 61 72 131 67 68 73 38 40 42 44 39 98 43 46 48 41 99 43 51 45 100 101 102 47 52 103 104 54 105 106 55 50 107 50 108 109 110 56 111 113 114 115 116 117 118 57 119 57 58 60 61 62 63 65 120 121 66 122 123 124 125 126 127 67 70 128 68 71 129 130 132 133 134 135 136 74 137 72 75 76 74 138 139 78 79 140 80 141 142 143 144 81 145 146 80 147 148 149 150 151 83 90 152 91 153 85 92 154 93 155 87 94 156 95 157 89 96 158 97 159 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 2 2 2 2 2 2 2 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 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 2 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 37 38 40 42 44 1 1 38 33 39 37 98 2 1 39 38 43 46 48 1 1 40 34 41 37 99 2 1 41 2 40 43 51 1 1 43 1 41 39 102 2 1 58 56 60 61 62 1 1 65 60 67 70 128 1 1 82 9 83 90 152 3 1 83 10 82 91 153 3 1 84 11 85 92 154 3 1 85 12 84 93 155 3 1 86 13 87 94 156 3 1 87 14 86 95 157 3 1 88 15 89 96 158 3 1 89 16 88 97 159 3 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 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12.1191 11.2531 2.269 3.135 21.1033 20.2372 12.9852 10.3871 12.9852 10.3871 1.403 4.001 21.9693 19.3712 10.9728 13.6066 12.0521 11.2346 13.045 9.7991 9.4499 12.215 12.3807 11.0904 9.314 9.1483 9.5697 11.3022 14.4299 14.5433 14.9413 14.1601 10.7034 10.7493 11.6249 14.3437 13.2086 13.7826 11.9267 11.9726 12.8482 15.0865 15.9621 15.9162 14.3102 13.9403 13.45 10.1291 11.4466 10.8726 14.9668 15.7021 15.2246 14.9502 13.542 12.7591 9.5473 8.5312 13.4966 14.0833 13.4317 15.236 15.5021 7.9216 7.4101 15.3487 14.6261 14.1295 12.6561 10.7162 12.6561 10.7162 2.8059 3.672 20.5663 19.7003 12.6561 10.7162 12.6561 10.7162 1.732 3.672 21.6402 19.7003 14.3881 8.9841 14.3881 8.9841 0 5.404 23.3722 17.9683 2.155 4.1096 3.4405 2.4624 8.5999 0.996 7.2725 7.4293 24.0552 21.5552 18.929 16.429 10.9326 13.4326 13.4326 10.9326 23.0552 22.5552 17.929 17.429 11.9326 12.4326 12.4326 11.9326 21.5552 24.0552 16.429 18.929 13.4326 10.9326 10.9326 13.4326 4.3836 5.3842 8.874 11.6073 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 1.6062 6.9678 8.0511 7.8568 9.0022 1.2039 9.3112 9.4562 8.1112 0.4608 2.7714 10.2022 10.4072 11.1533 11.2982 8.392 10.8888 10.4047 9.459 12.2201 11.8706 11.1842 9.2272 7.3327 12.52 10.9758 9.9908 13.5033 23.0552 22.5552 17.929 17.429 11.9326 12.4326 12.4326 11.9326 22.5552 23.0552 17.429 17.929 12.4326 11.9326 11.9326 12.4326 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 2.021 1.1454 1.1913 6.8389 8.692 9.1823 0.8756 0 0.0459 2.3106 2.3565 3.2322 9.6923 11.1857 11.7597 8.3996 11.9174 11.4272 7.7856 8.2631 8.9985 10.7008 12.7513 12.6322 11.7717 8.6352 6.7136 7.3651 7.9518 11.9858 12.7371 11.4378 9.859 13.6163 14.1129 13.3903 23.3652 22.2452 18.239 17.119 11.6226 12.7426 12.7426 11.6226 24.3652 21.2452 19.239 16.119 10.6226 13.7426 13.7426 10.6226 22.7452 22.8652 17.619 17.739 12.2426 12.1226 12.1226 12.2426 8 8 6 5 5 6 6 6 8 8 8 8 8 8 5 8 6 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 35 35 37 38 39 40 41 43 44 44 47 52 55 56 58 61 65 66 71 71 72 75 76 79 82 83 84 85 86 87 88 89 61 72 42 98 46 99 2 1 47 52 55 56 57 57 62 66 128 71 72 75 76 79 80 80 9 10 11 12 13 14 15 16 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1820 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 35 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE00000000000000000000000000000162C580003060C102000016005881F400001E00100800000F7CE19E0632CEF3C99600A80324F24C028288202122200899217E6C980F36FEC4F59B86702867F019DBE807FBD9F39FA8000202000A0000508006040814A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-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 IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-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;2,3-dihydroxybutanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydroxybutanedioic acid;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-[(12<I>S</I>,14<I>R</I>)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.0<SUP>3,11</SUP>.0<SUP>4,9</SUP>]octadeca-3(11),4,6,8,15-pentaen-12-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 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2,3-bis(oxidanyl)butanedioic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,9R,10S,11R,12R,19R)-11-acetoxy-4-[(12S,14R)-12-carbomethoxy-16-ethyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8,15-pentaen-12-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;tartaric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H54N4O8.4C4H6O6/c1-8-27-19-28-22-44(40(51)55-6,36-30(25-48(23-27)24-28)29-13-10-11-14-33(29)46-36)32-20-31-34(21-35(32)54-5)47(4)38-43(31)16-18-49-17-12-15-42(9-2,37(43)49)39(57-26(3)50)45(38,53)41(52)56-7;4*5-1(3(7)8)2(6)4(9)10/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;4*1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45-;;;;/m0..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ULEFHTBLIGHYCD-PAPRPHMLSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1378.4599163 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C61H78N4O32 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1379.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC2CC(C3=C(CN(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.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C[C@H]2C[C@@](C3=C(CN(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.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 594 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1378.4599163 97 16 8 8 0 0 0 0 5 -1