25030661 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 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 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 19 19 20 20 20 21 21 22 22 23 23 23 24 25 25 26 26 27 27 27 28 29 29 30 30 30 31 33 33 34 34 34 35 35 35 36 36 37 37 39 39 39 40 41 41 41 42 44 44 44 45 45 45 46 46 46 47 47 48 48 49 49 50 50 50 51 51 52 52 53 54 54 54 55 56 56 57 57 58 58 58 59 59 59 60 60 61 62 62 62 63 63 63 64 64 64 24 40 22 81 32 45 32 38 50 40 43 58 43 63 124 65 125 66 126 65 66 19 26 30 21 28 34 42 53 100 48 49 54 19 21 23 25 20 67 24 27 29 22 68 24 32 26 69 70 71 28 33 72 73 35 74 75 36 31 76 31 77 78 79 37 80 82 83 84 85 86 87 38 88 38 39 41 42 43 44 46 89 90 47 91 92 93 94 95 96 48 51 97 49 52 98 99 101 102 103 104 105 55 106 53 56 57 55 107 108 59 60 109 61 110 111 112 113 62 114 115 61 116 117 118 119 120 64 65 121 66 122 123 1 1 1 1 1 1 2 1 1 2 1 1 2 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 1 18 19 21 23 25 1 1 19 14 20 18 67 2 1 20 19 24 27 29 1 1 21 15 22 18 68 2 1 22 2 21 24 32 1 1 24 1 22 20 71 2 1 39 37 41 42 43 1 1 46 41 48 51 97 3 1 63 9 64 65 121 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 12.7499 14.0174 14.7606 14.5527 14.1199 14.0371 12.3181 11.042 3.135 4.8671 0.5369 4.001 1.403 10.3235 13.403 10.5307 12.4325 11.8632 11.2378 11.5266 12.7775 13.0664 11.4781 12.4409 12.1998 10.0347 11.8356 13.1141 10.9012 9.698 9.9869 13.8095 11.911 14.354 11.1665 13.7396 12.5364 13.4507 12.2274 13.059 13.1785 11.3364 11.7734 12.3898 15.5037 13.6325 11.0274 13.3235 11.4814 15.098 14.3617 10.0333 9.727 13.2247 14.1633 9.3517 8.7178 13.4665 14.9237 8.3374 8.0183 14.7415 3.135 2.269 4.001 1.403 10.9751 13.609 12.0544 11.237 13.0474 9.8015 9.4522 12.2174 12.3831 11.0928 9.3163 9.1506 9.572 11.3045 14.4323 14.5456 14.9437 14.1624 10.7058 10.7517 11.6273 14.346 13.2109 13.7849 11.9291 11.975 12.8506 15.0889 15.9645 15.9186 14.1285 13.9426 13.4524 10.1314 11.4489 10.8749 14.9691 15.7045 15.2269 14.9525 13.5444 12.7615 9.5496 8.5335 13.4989 14.0856 13.434 15.2384 15.5045 7.924 7.4125 15.3511 14.6285 14.1319 3.672 2.6675 1.8705 2.5981 5.404 0 2.155 4.1096 3.4405 2.4624 8.5999 0.996 7.2725 7.4293 5.9614 6.9614 7.4614 8.4614 5.9614 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 6.9614 7.4614 7.4614 6.9614 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 9.8303 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 6.6514 7.9364 7.9364 5.6514 7.2714 7.1514 8 8 6 5 5 6 6 6 8 8 8 8 8 8 5 8 3 8 8 8 8 8 8 8 3 16 16 18 19 20 21 22 24 25 25 28 33 36 37 39 42 46 47 52 52 53 56 57 60 63 42 53 23 67 27 68 2 1 28 33 36 37 38 38 43 47 41 52 53 56 57 60 61 61 9 0 Compound Canonicalized 5 2010.01.29 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 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 2-hydroxybutanedioic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-4-[(12S)-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)-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-hydroxybutanedioic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxybutanedioic 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>)-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-hydroxybutanedioic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S)-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 methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S)-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;2-oxidanylbutanedioic acid 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)-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;malic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H54N4O8.C4H6O5/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;5-2(4(8)9)1-3(6)7/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3;2,5H,1H2,(H,6,7)(H,8,9)/t28?,37-,38+,39+,42+,43+,44-,45-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FCJBFFUGCSPPHF-BCZHLGEMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 912.41568798 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C49H60N4O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 913.0 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC2C[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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 229 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 912.41568798 66 9 7 2 0 0 0 0 2 -1