71774999 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 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 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 14 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 36 37 37 38 38 40 40 40 41 42 42 42 43 45 45 45 46 46 46 47 47 47 48 48 49 49 50 50 51 51 51 52 52 53 53 54 55 55 55 56 57 57 58 58 59 59 59 60 60 60 61 61 62 63 63 63 64 64 64 65 65 25 41 23 82 33 46 33 39 51 41 44 59 44 64 124 65 125 66 126 67 127 66 67 20 27 31 22 29 35 43 54 101 49 50 55 20 22 24 26 21 68 25 28 30 23 69 25 33 27 70 71 72 29 34 73 74 36 75 76 37 32 77 32 78 79 80 38 81 83 84 85 86 87 88 39 89 39 40 42 43 44 45 47 90 91 48 92 93 94 95 96 97 49 52 98 50 53 99 100 102 103 104 105 106 56 107 54 57 58 56 108 109 60 61 110 62 111 112 113 114 63 115 116 62 117 118 119 120 121 65 66 122 67 123 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 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 19 20 22 24 26 1 1 20 15 21 19 68 2 1 21 20 25 28 30 1 1 22 16 23 19 69 2 1 23 2 22 25 33 1 1 25 1 23 21 72 2 1 40 38 42 43 44 1 1 47 42 49 52 98 1 1 64 9 65 66 122 1 1 65 10 64 67 123 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 12.7498 14.0173 14.7604 14.5526 14.1198 14.037 12.318 11.0419 3.135 2.269 4.8671 0.5369 4.001 1.403 10.3234 13.4029 10.5306 12.4323 11.8631 11.2377 11.5265 12.7774 13.0662 11.478 12.4408 12.1997 10.0345 11.8355 13.114 10.9011 9.6979 9.9868 13.8094 11.9109 14.3539 11.1664 13.7395 12.5363 13.4506 12.2273 13.0588 13.1784 11.3363 11.7733 12.3897 15.5036 13.6324 11.0273 13.3233 11.4813 15.0979 14.3616 10.0332 9.7268 13.2246 14.1632 9.3516 8.7176 13.4664 14.9236 8.3373 8.0182 14.7414 3.135 2.269 4.001 1.403 10.975 13.6088 12.0543 11.2368 13.0473 9.8013 9.4521 12.2172 12.383 11.0927 9.3162 9.1505 9.5719 11.3044 14.4322 14.5455 14.9436 14.1623 10.7057 10.7515 11.6272 14.3459 13.2108 13.7848 11.929 11.9749 12.8505 15.0887 15.9643 15.9185 14.3124 13.9425 13.4522 10.1313 11.4488 10.8748 14.969 15.7044 15.2268 14.9524 13.5443 12.7613 9.5495 8.5334 13.4988 14.0855 13.4339 15.2383 15.5043 7.9239 7.4124 15.351 14.6284 14.1317 3.672 1.732 3.672 1.732 5.404 0 2.155 4.1096 3.4405 2.4624 8.5999 0.996 7.2725 7.4293 8.3064 5.8064 7.3064 6.8064 5.8064 8.3064 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 7.3064 6.8064 6.8064 7.3064 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 7.6164 6.4964 8.6164 5.4964 6.9964 7.1164 8 8 6 5 5 6 6 6 8 8 8 8 8 8 5 8 6 8 8 8 8 8 8 8 6 6 17 17 19 20 21 22 23 25 26 26 29 34 37 38 40 43 47 48 53 53 54 57 58 61 64 65 43 54 24 68 28 69 2 1 29 34 37 38 39 39 44 48 98 53 54 57 58 61 62 62 9 10 0 Compound Canonicalized 5 2012.11.26 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 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC00000000000000000000000000000162C580003060C102000016005881F400001E00100800000F7CE19E0632CEF3C99600A80324F24C028288202122200899217E6C980F36FEC4F59B86702867F019DBE807FBD9F39FA8000202000A0000508006040814A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-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;(2S,3S)-2,3-dihydroxybutanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,3<I>S</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 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-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 (2S,3S)-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;(2S,3S)-2,3-dihydroxysuccinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H54N4O8.C4H6O6/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;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;1-2,5-6H,(H,7,8)(H,9,10)/t28-,37-,38+,39+,42+,43+,44-,45-;1-,2-/m00/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UUHYRRXICWUZHW-WTUOTUPFSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 928.41060260 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C49H60N4O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 929.0 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 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@H]([C@@H](C(=O)O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 249 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 928.41060260 67 10 10 0 0 0 0 0 2 -1