24848438 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 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 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 11 12 12 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 20 21 21 21 22 22 23 23 23 24 24 24 25 26 26 26 27 27 28 28 28 29 30 30 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 39 39 40 41 41 42 42 43 43 44 45 46 47 47 47 48 48 49 49 49 17 71 19 72 20 33 22 35 25 36 29 37 31 38 38 45 46 15 27 32 40 45 46 14 15 16 22 20 21 50 17 51 18 23 52 19 20 19 25 53 26 54 27 28 31 30 55 24 56 57 25 29 58 59 29 60 61 62 63 30 64 65 66 67 68 69 70 34 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 39 40 41 42 43 90 44 91 44 92 93 47 48 48 49 94 95 96 97 98 99 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 13 14 15 16 22 3 1 14 13 21 20 50 2 1 15 11 13 17 51 3 1 16 13 18 23 52 1 1 17 1 15 19 20 3 1 18 16 19 25 53 1 1 19 2 17 18 26 1 1 20 3 14 17 54 1 1 21 14 27 28 31 3 1 22 4 13 30 55 3 1 24 23 25 29 58 3 1 25 5 24 18 59 2 1 29 6 26 24 66 2 1 47 45 49 48 94 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 8.3631 8.8043 7.2868 5.4641 9.181 9.5818 4.5981 5.4641 2.5155 5.8233 4.2688 4.0741 6.2154 6.2154 5.2135 6.8937 7.7396 7.7396 8.116 6.8937 5.4641 5.4641 6.816 7.6137 8.1846 8.7609 4.2688 4.7128 8.7609 4.7128 5.4641 3.4648 6.6869 2.5478 4.5981 9.6058 9.4976 4.5981 3.732 3.732 2.866 2.866 2 2 3.5149 5.0353 4.1305 5.0702 3.8549 6.1519 5.0895 6.1121 8.5887 6.6933 6.001 6.6332 6.2077 7.5986 8.4646 8.9228 9.3755 3.6493 4.2158 4.1022 4.5007 8.6827 4.5007 4.1022 5.6762 6.0747 8.1366 9.4072 3.9145 3.1225 6.1909 6.315 7.183 2.3005 1.9793 2.7951 4.9081 4.0611 4.2881 9.0446 9.8693 10.1671 10.1154 9.4454 8.8798 2.866 2.866 1.4631 1.4631 4.584 5.2202 5.6842 3.2589 3.684 4.4509 0.9683 1.8064 0.6375 4.3994 3.9735 4.8573 0.1642 -1.3358 -4.1394 -2.9354 2.5703 -3.2755 2.9656 2.098 2.8595 3.5065 1.7501 3.3134 2.5318 1.5571 1.6642 3.3994 4.3706 4.7116 4.0582 2.8017 1.8184 2.098 4.2862 2.9656 0.6642 3.165 -0.1626 2.7661 4.8994 3.0683 5.8538 -0.8358 -1.3358 -2.3358 -0.8358 -2.8358 -1.3358 -2.3358 -4.1045 -3.5511 -4.8925 -4.5505 -5.8538 1.2504 3.467 3.8406 3.2753 0.9704 3.7094 4.963 4.2508 5.3314 4.6113 2.2032 2.8834 1.845 1.2007 2.2057 1.5154 4.9013 3.5482 2.8579 0.0816 0.7719 0.3912 1.9511 3.5919 3.682 0.2093 -0.6587 -0.5345 3.3346 2.5188 2.1976 5.4363 5.2094 4.3624 2.8049 2.507 3.3317 5.906 6.4716 5.8016 -0.2158 -3.4558 -1.0258 -2.6458 -5.3154 -5.1521 -4.4642 -5.6829 -6.4498 -6.0247 3 5 3 5 3 5 5 5 3 3 3 6 5 8 8 8 8 8 8 6 13 14 15 16 17 18 19 20 21 22 24 25 29 39 39 40 41 42 43 47 22 50 11 52 15 53 2 3 28 4 23 5 6 40 41 42 43 44 44 49 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1380 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 00000371F07F3C000000000000000000000000000001E30400003C60C1820788160060010000001E00000800000F7CE1980632C883000600880225D25800820000250200088801086CC80B263AC0B59986718867C421DBE9C7FDF8FF8F8000000000020000D00006940034A001A1000D280000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,6S,8R,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-[(3S)-3-methyl-2,5-dioxo-1-pyrrolidinyl]benzoic acid [(2R,3R,4S,6S,8R,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 [(2<I>R</I>,3<I>R</I>,4<I>S</I>,6<I>S</I>,8<I>R</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 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,6S,8R,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 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R,4S,6S,8R,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 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3S)-2,5-diketo-3-methyl-pyrrolidino]benzoic acid [(2R,3R,4S,6S,8R,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/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/h8-11,19,21-22,24-25,27-30,33,43-44H,7,12-18H2,1-6H3/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 XLTANAWLDBYGFU-WFGZKHKUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 682.34654580 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H50N2O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 682.8 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1CC2(CCC(C34[C@@H]2[C@@H](C(C31)([C@]5(C[C@@H](C6C[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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 682.34654580 49 14 8 6 0 0 0 0 1 -1