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1 1 1 1 1 1 1 1 1 26 27 29 31 33 1 1 27 22 28 26 79 2 1 28 27 32 35 37 1 1 29 23 30 26 80 2 1 30 2 29 32 40 1 1 32 1 30 28 83 2 1 47 45 49 50 51 1 1 54 49 56 59 109 1 1 71 9 75 72 133 2 1 72 10 76 71 134 2 1 73 11 77 74 135 2 1 74 12 78 73 136 2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 12.7489 14.0164 14.7595 14.5517 14.1188 14.0361 12.317 11.041 2.269 3.135 12.1205 11.2544 0.5369 4.8671 13.8525 9.5224 1.403 4.001 12.9865 10.3884 18.5078 10.3225 13.4019 10.5297 12.4314 11.8622 11.2368 11.5256 12.7765 13.0653 11.4771 12.4399 12.1988 10.0336 11.8346 13.1131 10.9002 9.697 9.9859 13.8085 11.91 14.353 11.1655 13.7385 12.5354 13.4497 12.2264 13.0579 13.1775 11.3354 11.7724 12.3888 15.5027 13.6315 11.0264 13.3224 11.4804 15.097 14.3607 10.0323 9.7259 13.2237 14.1623 9.3507 8.7167 13.4655 14.9227 8.3364 8.0173 14.7405 2.269 3.135 12.1205 11.2544 1.403 4.001 12.9865 10.3884 10.9741 13.6079 12.0534 11.2359 13.0464 9.8004 9.4512 12.2163 12.3821 11.0917 9.3153 9.1496 9.571 11.3035 14.4313 14.5446 14.9427 14.1614 10.7047 10.7506 11.6262 14.345 13.2099 13.7839 11.9281 11.9739 12.8496 15.0878 15.9634 15.9175 14.3115 13.9416 13.4513 10.1304 11.4479 10.8739 14.9681 15.7034 15.2259 14.9515 13.5434 12.7604 9.5486 8.5325 13.4979 14.0846 13.433 15.2374 15.5034 7.923 7.4115 15.3501 14.6275 14.1308 2.8059 3.672 12.6574 10.7175 1.732 3.672 12.6574 10.7175 0 5.404 14.3895 8.9855 19.0448 17.9709 2.155 4.1096 3.4405 2.4624 8.5999 0.996 7.2725 7.4293 8.3702 10.8702 18.9304 16.4304 9.3702 9.8702 17.9304 17.4304 10.8702 8.3702 16.4304 18.9304 9.3692 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 9.3702 9.8702 17.9304 17.4304 9.8702 9.3702 17.4304 17.9304 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 9.0602 10.1802 18.2404 17.1204 8.0602 11.1802 19.2404 16.1204 9.6802 9.5602 17.6204 17.7404 9.6792 9.6792 8 8 6 5 5 6 6 6 8 8 8 8 8 8 5 8 6 8 8 8 8 8 8 8 5 5 5 5 24 24 26 27 28 29 30 32 33 33 36 41 44 45 47 50 54 55 60 60 61 64 65 68 71 72 73 74 50 61 31 79 35 80 2 1 36 41 44 45 46 46 51 55 109 60 61 64 65 68 69 69 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 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 (2R,3R)-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;hydrate 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;(2R,3R)-2,3-dihydroxybutanedioic acid;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>R</I>)-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;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-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;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R)-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;hydrate 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;(2R,3R)-2,3-dihydroxysuccinic acid;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C45H54N4O8.2C4H6O6.H2O/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);1H2/t28-,37-,38+,39+,42+,43+,44-,45-;2*1-,2-;/m011./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZLIPKSVXTCRHIB-GNBHHJMASA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1096.43760519 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C53H68N4O21 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1097.1 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.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@@H]([C@H](C(=O)O)O)(C(=O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 365 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1096.43760519 78 12 12 0 0 0 0 0 4 -1