16051941 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 26 26 27 27 27 28 28 29 29 30 30 30 31 32 32 33 33 34 34 34 35 36 36 37 37 37 38 40 40 41 41 41 42 42 42 43 43 44 44 46 46 46 47 48 48 48 49 51 51 51 52 52 52 53 53 53 54 54 55 55 56 56 57 57 57 58 58 59 59 60 61 61 61 62 63 63 64 64 65 65 65 66 66 66 67 67 68 69 69 69 70 70 70 71 71 72 72 72 73 73 31 47 29 92 39 52 39 45 57 47 50 65 50 70 136 71 137 72 138 73 139 74 140 75 141 76 142 77 143 74 75 76 77 26 33 37 28 35 41 49 60 111 55 56 61 26 28 30 32 27 78 31 34 36 29 79 31 39 33 80 81 82 35 40 83 84 42 85 86 43 38 87 38 88 89 90 44 91 93 94 95 96 97 98 45 99 45 46 48 49 50 51 53 100 101 54 102 103 104 105 106 107 55 58 108 56 59 109 110 112 113 114 115 116 62 117 60 63 64 62 118 119 66 67 120 68 121 122 123 124 69 125 126 68 127 128 129 130 131 71 74 132 75 133 73 76 134 77 135 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 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 25 26 28 30 32 1 1 26 21 27 25 78 2 1 27 26 31 34 36 1 1 28 22 29 25 79 2 1 29 2 28 31 39 1 1 31 1 29 27 82 2 1 46 44 48 49 50 1 1 53 48 55 58 108 1 1 70 9 71 74 132 3 1 71 10 70 75 133 3 1 72 11 73 76 134 3 1 73 12 72 77 135 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 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 5.3374 6.6049 7.3481 7.1402 6.7074 6.6246 4.9056 3.6295 12.8284 13.6945 12.8284 13.6945 11.0964 15.4265 11.0964 15.4265 11.9624 14.5605 11.9624 14.5605 2.911 5.9905 3.1182 5.02 4.4507 3.8253 4.1141 5.365 5.6539 4.0656 5.0284 4.7874 2.6222 4.4232 5.7016 3.4887 2.2856 2.5744 6.397 4.4985 6.9415 3.754 6.3271 5.124 6.0382 4.8149 5.6465 5.766 3.9239 4.3609 4.9773 8.0912 6.22 3.6149 5.911 4.0689 7.6855 6.9492 2.6208 2.3145 5.8122 6.7508 1.9392 1.3053 6.054 7.5112 0.925 0.6058 7.329 12.8284 13.6945 12.8284 13.6945 11.9624 14.5605 11.9624 14.5605 3.5626 6.1965 4.6419 3.8245 5.6349 2.389 2.0397 4.8049 4.9706 3.6803 1.9038 1.7381 2.1595 3.892 7.0198 7.1331 7.5312 6.7499 3.2933 3.3392 4.2148 6.9335 5.7984 6.3724 4.5166 4.5625 5.4381 7.6764 8.552 8.5061 6.9 6.5301 6.0399 2.7189 4.0365 3.4624 7.5566 8.292 7.8144 7.54 6.1319 5.349 2.1371 1.121 6.0864 6.6732 6.0216 7.8259 8.092 0.5115 0 7.9386 7.216 6.7194 12.2915 14.2314 13.3654 14.2314 12.2915 14.2314 12.2915 14.2314 10.5594 15.9634 10.5594 15.9634 2.155 4.1096 3.4405 2.4624 8.5999 0.996 7.2725 7.4293 3.2427 5.7427 8.3702 10.8702 4.2427 4.7427 9.3702 9.8702 5.7427 3.2427 10.8702 8.3702 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 4.2427 4.7427 9.3702 9.8702 4.7427 4.2427 9.8702 9.3702 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 3.9327 5.0527 9.0602 10.1802 2.9327 6.0527 8.0602 11.1802 4.5527 4.4327 9.6802 9.5602 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 23 23 25 26 27 28 29 31 32 32 35 40 43 44 46 49 53 54 59 59 60 63 64 67 70 71 72 73 49 60 30 78 34 79 2 1 35 40 43 44 45 45 50 54 108 59 60 63 64 67 68 68 9 10 11 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1820 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FBE00000000000000000000000000000162C580003060C102000016005881F400001E00100800000F7CE19E0632CEF3C99600A80324F24C028288202122200899217E6C980F36FEC4F59B86702867F019DBE807FBD9F39FA8000202000A0000508006040814A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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 2021.10.14 (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 2021.10.14 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 2021.10.14 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 2021.10.14 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 2021.10.14 (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 2021.10.14 InChI=1S/C45H54N4O8.2C4H6O6/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;2*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;2*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 2021.10.14 CILBMBUYJCWATM-UDRBCWGGSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1078.42704051 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C53H66N4O20 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1079.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 364 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1078.42704051 77 12 8 4 0 0 0 0 3 -1