71752962 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 1 112 2 113 2 114 2 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 21 23 72 1 1 40 38 42 43 44 1 1 47 42 49 52 98 1 1 64 9 65 66 122 3 1 65 10 64 67 123 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 13.5803 14.8477 15.5909 15.383 14.9502 14.8674 13.9059 14.5849 2.269 3.135 0.5369 4.8671 1.403 4.001 11.1538 14.2333 14.1682 10.8809 12.6936 12.0681 12.3569 13.6078 13.8967 12.3085 13.2712 13.0302 10.865 12.666 13.9444 11.7315 10.5284 10.8172 14.6398 12.7413 15.1843 11.9968 14.5699 13.3668 14.2811 12.8973 13.8893 12.0143 13.1897 13.8536 13.2201 16.334 11.058 12.7202 10.5886 11.7639 15.9283 10.0576 13.4126 14.3057 9.8898 9.4892 13.3253 15.1734 14.8985 8.4938 14.1798 15.1101 7.9131 2.269 3.135 1.403 4.001 11.8054 14.4393 12.8847 12.0673 13.8777 10.6318 10.2825 13.0477 13.2134 11.9231 10.1467 9.9809 10.4024 12.1349 15.2626 15.3759 15.774 14.9927 11.5361 11.582 12.4576 15.1763 11.6858 12.4372 12.7594 12.8053 13.6809 15.9192 16.7948 16.7489 10.9524 10.0628 10.1351 14.7639 12.0924 11.341 15.7994 16.5348 16.0572 9.7824 9.9151 9.2856 12.7652 15.7273 15.5138 15.2716 15.1408 7.9342 8.6595 14.1347 15.6257 8.4178 7.553 7.4083 1.732 3.672 1.732 3.672 0 5.404 2.155 4.1096 3.4405 2.4624 8.5999 0.996 7.6431 9.3237 5.6108 8.1108 6.6108 7.1108 8.1108 5.6108 4.3836 5.3842 10.0655 10.5962 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 8.9341 1.2039 8.4646 9.8904 8.6417 0.4608 2.7714 8.757 10.7733 9.6399 11.0657 8.392 8.7094 11.4866 11.0501 10.4521 9.5341 12.5184 11.615 7.5212 9.4382 13.1033 12.6486 10.2523 6.6108 7.1108 7.1108 6.6108 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 7.9388 8.0112 0.8756 0 0.0459 2.3106 2.3565 3.2322 7.9136 9.9685 9.2171 10.2375 11.5915 11.5191 7.7856 8.2631 8.9985 8.1538 11.0716 10.5911 12.7842 11.3363 7.4456 8.0164 6.9505 9.1713 8.8408 13.7216 12.9928 10.6124 10.7571 9.8923 6.3008 7.4208 5.3008 8.4208 6.9208 6.8008 8 8 6 5 5 6 6 5 8 8 8 8 8 8 6 8 5 8 8 8 8 8 8 8 3 3 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 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 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 2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11S,12R,19R)-11-acetoxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-(trideuteriomethoxycarbonyl)-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,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-[oxo(trideuteriomethoxy)methyl]-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>S</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-(trideuteriomethoxycarbonyl)-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,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-(trideuteriomethoxycarbonyl)-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,11S,12R,19R)-11-acetyloxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-(trideuteriomethoxycarbonyl)-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,11S,12R,19R)-11-acetoxy-12-ethyl-4-[(12S,14R)-16-ethyl-12-(trideuteriomethoxycarbonyl)-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;tartaric 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-;/m0./s1/i6D3; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UUHYRRXICWUZHW-VAPKLUNCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 931.42943284 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C49H60N4O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 932.0 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 [2H]C([2H])([2H])OC(=O)[C@@]1(C[C@H]2CN(CC(=C2)CC)CC3=C1NC4=CC=CC=C34)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(C(C(=O)O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 249 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 931.42943284 67 10 8 2 0 0 0 3 2 -1