73265388 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 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 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 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 20 20 21 21 22 22 22 23 24 24 25 25 25 26 28 28 29 29 29 30 30 31 31 31 32 32 34 34 34 35 36 36 36 37 39 39 39 40 40 40 41 41 41 42 42 43 43 44 44 45 45 45 46 46 47 47 48 49 49 49 50 51 51 52 52 53 53 53 54 54 54 55 55 56 57 57 57 19 35 17 72 27 41 27 33 45 35 38 54 38 14 21 25 16 23 29 37 48 91 43 44 49 14 16 18 20 15 58 19 22 24 17 59 19 27 21 60 61 62 23 28 63 64 31 65 66 30 26 67 26 68 69 70 32 71 73 74 75 33 76 77 78 79 33 34 36 37 38 40 39 80 81 42 43 46 82 83 84 85 86 87 88 44 47 89 90 92 93 94 95 96 50 97 48 51 52 50 98 99 53 55 100 56 101 57 102 103 104 105 106 56 107 108 109 110 111 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 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 13 14 16 18 20 1 1 14 9 15 13 58 2 1 15 14 19 22 24 1 1 16 10 13 17 59 1 1 17 2 16 19 27 1 1 19 1 17 15 62 2 1 34 32 36 37 38 1 1 39 36 43 46 82 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 6.7316 7.9991 8.7422 8.5344 8.1015 8.0188 6.2997 5.0237 4.3052 7.3846 4.5124 6.4141 5.8449 5.2195 5.5083 6.7592 7.048 5.4598 6.4226 6.1815 4.0163 5.8173 7.0958 4.8828 3.6797 3.9686 7.7912 5.8927 8.3357 7.7212 5.1482 6.5181 7.4324 6.2091 7.0406 7.1602 5.3181 5.7551 7.6142 6.3715 9.4854 5.0091 7.3051 5.4631 9.0797 8.3434 4.015 3.7086 7.2064 8.145 3.3334 2.6994 8.9054 7.4482 2.3191 2 8.7232 4.9568 7.5906 6.0361 5.2186 7.029 3.7831 3.4339 6.199 6.3648 5.0744 3.298 3.1323 3.5537 5.2862 8.414 8.5273 8.9254 8.1441 8.3277 4.6874 4.7333 5.6089 7.1926 7.7666 8.2942 5.9108 5.9566 6.8322 9.0705 9.9461 9.9002 7.9243 7.434 4.1131 5.4306 4.8566 8.9508 9.6861 9.2086 8.9342 7.5261 6.7431 3.5313 2.5152 9.2201 9.4861 7.4806 8.0673 7.4157 1.9056 1.3942 9.3328 8.6102 8.1135 -4.8271 -2.8724 -3.5415 -4.5196 1.6179 -5.986 0.2905 0.4472 -2.5984 -1.5978 1.892 4.6252 -2.0981 -2.7927 -3.6817 -2.2924 -3.1814 -1.0624 -3.876 -0.5145 -1.7094 -4.6327 -0.7088 -4.3763 -3.293 -4.182 -3.8505 0.3745 -1.2888 -0.0142 -5.3759 1.0691 0.8748 2.0202 -5.7781 2.3292 2.4742 1.1292 3.2202 -6.5213 -4.2106 3.4252 4.1713 4.3162 1.41 3.9068 3.4226 2.477 5.2381 4.8886 4.2021 2.2452 5.538 0.3507 3.9938 3.0087 6.5213 -1.9843 -2.4691 -0.8338 -0.4913 -4.0049 -1.1349 -1.9219 -5.1213 -4.3416 -4.966 -2.8044 -3.5841 -4.6427 0.5034 -2.4116 -1.8784 -1.0972 -0.6991 -0.1431 -4.961 -5.8366 -5.7907 1.71 2.2003 2.7103 -6.1064 -6.982 -6.9361 -4.6714 -4.6255 -3.7499 4.2037 4.7777 1.4176 4.9354 4.4451 0.8036 1.2811 2.0165 3.7188 5.7693 5.6502 4.7897 1.6532 5.0038 5.7551 -0.2685 0.3831 0.9698 4.4558 2.877 6.6342 7.1309 6.4083 8 8 6 5 5 5 6 6 8 8 8 8 8 8 5 8 6 8 8 8 8 8 8 8 11 11 13 14 15 16 17 19 20 20 23 28 30 32 34 37 39 42 47 47 48 51 52 55 37 48 18 58 22 59 2 1 23 28 30 32 33 33 38 42 82 47 48 51 52 55 56 56 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1690 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBC00000000000000000000000000000162C580003060C102000016005881F400001E00100800000F7CE19E0632CEF3C99600A80324F24C028288202122200899217E6C980F26FEC4F59B86702867F019DBE807FAD9F39FA8000202000A0000508006040814A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1R,9S,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,9S,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 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (1<I>R</I>,9<I>S</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 methyl (1R,9S,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 methyl (1R,9S,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,9S,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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C45H54N4O8/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/h10-15,19-21,28,37-39,46,53H,8-9,16-18,22-25H2,1-7H3/t28-,37-,38-,39+,42+,43+,44-,45-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GBABOYUKABKIAF-SULIYOFUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 778.39416469 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C45H54N4O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 778.9 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 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 778.39416469 57 8 8 0 0 0 0 0 1 -1