72201036 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 4 5 5 6 6 7 7 8 9 10 11 11 12 12 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 25 26 27 28 28 28 29 29 30 30 30 31 31 31 32 33 33 33 34 34 35 35 35 36 37 37 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 46 46 47 48 48 49 49 50 50 51 52 53 54 54 54 55 55 56 56 56 57 57 57 58 58 58 59 59 59 24 84 26 85 27 40 29 42 32 43 36 44 38 45 45 52 53 57 117 60 118 60 61 119 62 120 61 62 22 34 39 47 52 53 21 22 23 29 27 28 63 24 64 25 30 65 26 27 26 32 66 33 67 34 35 38 37 68 31 69 70 32 36 71 72 36 73 74 75 76 37 77 78 79 80 81 82 83 41 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 46 47 48 49 50 103 51 104 51 105 106 54 55 55 56 107 108 109 110 111 112 58 59 60 61 113 114 62 115 116 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 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 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 21 22 23 29 1 1 21 20 28 27 63 2 1 22 18 20 24 64 3 1 23 20 25 30 65 1 1 24 1 26 22 27 2 1 25 23 26 32 66 1 1 26 2 24 25 33 1 1 27 3 21 24 67 1 1 28 21 35 34 38 2 1 29 4 37 20 68 2 1 31 30 32 36 71 1 1 32 5 31 25 72 2 1 36 6 33 31 79 2 1 54 52 56 55 107 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 8.342 7.9007 9.4183 11.241 7.5241 7.1233 12.107 11.241 14.1896 10.8817 1.769 0.5369 1.403 4.001 4.269 2.269 4.269 12.4363 12.631 10.4896 10.4896 11.4916 9.8113 8.9655 8.9655 8.5891 9.8113 11.241 11.241 9.8891 9.0913 8.5205 7.9442 12.4363 11.9923 7.9442 11.9923 11.241 13.2403 10.0181 14.1572 12.107 7.0992 7.2075 12.107 12.973 12.973 13.839 13.839 14.7051 14.7051 13.1902 11.6697 12.5745 11.6348 12.8502 2.269 3.135 2.769 1.403 3.135 3.769 10.5531 11.6155 10.5929 8.1164 10.0117 10.704 10.0718 10.4974 9.1121 8.2404 7.7822 7.3296 13.0557 12.4893 12.6029 12.2044 8.0223 12.2044 12.6029 11.0289 10.6304 8.5685 7.2979 12.7906 13.5826 10.5142 10.39 9.522 14.4046 14.7258 13.9099 11.797 12.6439 12.417 7.6605 6.8358 6.538 6.5897 7.2596 7.8253 13.839 13.839 15.242 15.242 12.1211 11.4848 11.0209 13.4461 13.0211 12.2542 3.3471 3.7456 2.1864 2.8766 2.079 0 4.538 3.959 7.4181 8.2562 7.0873 10.8491 10.4233 11.3071 6.614 5.114 2.3104 3.5143 5.4602 6.3262 7.8262 4.3262 8.0582 4.3262 6.3262 9.0201 3.1743 9.4154 8.5478 9.3093 9.9563 8.1999 9.7632 8.9816 8.0068 8.114 9.8491 10.8204 11.1613 10.508 9.2515 8.2682 8.5478 10.736 9.4154 7.114 9.6148 6.2872 9.2159 11.3491 9.5181 12.3036 5.614 5.114 4.114 5.614 3.614 5.114 4.114 2.3452 2.8987 1.5572 1.8993 0.596 6.3262 5.8262 7.1922 6.8262 4.8262 7.1922 7.7001 9.9168 10.2904 9.7251 7.4201 10.1591 11.4128 10.7005 12.0111 11.0611 8.653 9.3332 8.2947 7.6505 8.6554 7.9652 11.3511 9.998 9.3077 6.5314 7.2216 6.8409 8.4009 10.0417 10.1317 6.6591 5.7911 5.9153 9.7844 8.9686 8.6473 11.8861 11.6591 10.8122 9.2546 8.9568 9.7815 12.3557 12.9214 12.2514 6.234 2.994 5.424 3.804 1.1344 1.2977 1.9856 0.7669 0 0.4251 6.4088 5.7185 7.4043 7.8028 4.9232 6.6362 4.6362 8.5952 5 6 3 6 5 6 6 6 6 5 6 5 6 8 8 8 8 8 8 5 20 21 22 23 24 25 26 27 28 29 31 32 36 46 46 47 48 49 50 54 29 63 18 65 1 66 2 3 38 4 71 5 6 47 48 49 50 51 51 56 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3E000000000000000000000000000001E30400003C60C1820788160060010000001E00000800000F7CE1980632C883000600880225D25802820000250200088801486CC80B263EC0B59986718867E421DBE9C7FFFEFF8F8000000000020000D00006940034A001A1000D280000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 citric acid;[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxo-pyrrolidin-1-yl]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxypropane-1,2,3-tricarboxylic acid;2-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoic acid [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>,2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>,8<I>R</I>,9<I>S</I>,13<I>S</I>,16<I>S</I>,17<I>R</I>,18<I>S</I>)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.1<SUP>2,5</SUP>.0<SUP>1,10</SUP>.0<SUP>3,8</SUP>.0<SUP>13,17</SUP>]nonadecan-13-yl]methyl 2-[(3<I>S</I>)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate;2-hydroxypropane-1,2,3-tricarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-4,6,16,18-tetramethoxy-8,9-bis(oxidanyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-bis(oxidanylidene)pyrrolidin-1-yl]benzoate;2-oxidanylpropane-1,2,3-tricarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 citric acid;2-[(3S)-2,5-diketo-3-methyl-pyrrolidino]benzoic acid [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-11-ethyl-8,9-dihydroxy-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H50N2O10.C6H8O7/c1-7-38-17-34(18-49-32(42)20-10-8-9-11-23(20)39-26(40)14-19(2)31(39)41)13-12-25(46-4)36-22-15-21-24(45-3)16-35(43,27(22)28(21)47-5)37(44,33(36)38)30(48-6)29(34)36;7-3(8)1-6(13,5(11)12)2-4(9)10/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,21+,22+,24-,25-,27+,28-,29+,30-,33?,34-,35+,36+,37+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 INBLZNJHDLEWPS-NQHSXROYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 874.37354839 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H58N2O17 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 874.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)CC(C8=O)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@@H]([C@@](C31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC)OC)O)O)OC)OC)COC(=O)C7=CC=CC=C7N8C(=O)C[C@@H](C8=O)C.C(C(=O)O)C(CC(=O)O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 276 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 874.37354839 62 14 13 1 0 0 0 0 2 -1