44376267 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 17 16 16 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 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 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 1 1 1 1 1 1 -1 2 1 2 2 2 3 3 4 5 6 6 7 7 8 9 10 11 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 28 29 30 30 30 31 31 33 33 33 34 34 34 36 36 36 37 37 37 38 38 38 39 40 41 41 41 42 42 43 43 43 45 45 46 46 46 47 47 47 48 48 48 49 49 49 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 58 58 58 59 59 62 63 64 65 66 67 68 68 69 69 70 71 72 72 73 73 74 74 75 75 76 76 77 77 78 79 29 31 38 29 53 32 35 44 57 50 59 39 40 44 50 60 61 62 63 28 39 41 32 33 43 30 40 46 34 35 47 42 60 121 45 61 125 55 62 135 56 63 136 64 68 65 69 66 70 67 71 29 32 80 81 31 35 82 83 84 36 44 85 37 50 86 48 49 87 51 52 88 89 90 91 42 45 92 93 94 54 95 96 97 98 58 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 122 123 124 59 60 126 57 61 127 128 129 130 131 132 133 134 64 65 66 67 137 138 70 72 71 73 74 75 76 139 77 140 78 141 79 142 78 143 79 144 145 146 1 1 1 1 1 2 2 1 1 1 1 2 2 2 2 2 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 2 1 2 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 28 16 29 32 80 3 1 29 2 3 28 81 3 1 30 18 31 35 82 3 1 33 17 36 44 85 3 1 34 19 37 50 86 3 1 42 20 39 54 95 3 1 45 21 40 58 99 3 1 55 22 59 60 126 3 1 56 23 57 61 127 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 13.6501 3.1561 1.5945 1.4102 3.791 5.4893 3.1634 0 7.4962 4.3055 3.3673 0.2567 8.5683 4.5522 6.915 1.3268 2.8178 5.9722 5.3148 0.6273 7.6988 2.8602 7.9588 2.4324 8.511 3.9104 10.3528 2.2798 2.5534 4.9893 4.0063 2.372 3.5568 4.8553 4.7753 3.0304 5.5001 2.4824 0.9978 6.8224 0.657 1.301 2.0198 4.4893 7.4251 6.3335 6.3137 3.5034 2.0308 3.9024 5.1605 6.4844 0.7609 1.6041 1.9073 7.1607 6.4217 8.3202 2.2104 0.9304 7.6065 3.5992 7.8359 3.3853 8.6339 4.1243 9.5548 2.2184 9.309 2.9574 10.2299 1.2211 9.1651 2.7503 11.0707 0.9904 9.9915 1.7602 10.9507 2.8971 2.3594 4.9893 3.5002 4.2303 2.9427 5.4715 2.737 5.7106 2.0242 2.0647 2.9406 1.1174 0.2417 0.1966 1.1683 2.3934 1.525 1.6461 7.9923 5.7554 6.5574 6.9116 6.3424 6.9331 6.2851 4.0497 3.7968 2.9572 2.0117 1.4111 2.0499 4.5773 4.9499 5.7436 6.5937 7.0947 6.3752 1.1033 0.244 0.4184 0.0216 1.0133 1.7921 2.195 8.3161 1.8786 7.7643 6.985 6.0954 8.0439 8.8752 8.5966 1.6196 2.3984 2.9929 8.5297 4.7151 9.631 0.7677 8.5914 3.2133 11.6389 0.3988 9.9129 1.6298 11.4469 8.4349 7.6484 8.1629 10.6776 5.7852 12.3341 4.6017 8.0443 6.9094 13.317 3.0832 4.7264 10.6776 5.1841 13.284 9.1051 11.2991 7.122 5.1194 6.4184 9.4082 5.5546 11.9018 3.6009 14.4892 2.2536 13.7097 9.4082 8.4464 6.9382 7.122 10.404 11.9728 4.2312 5.9614 12.823 3.4668 6.9094 8.1103 7.6484 9.8476 7.1574 11.9018 12.3341 8.4464 6.1895 5.1655 13.7041 12.7922 3.928 2.5262 3.6429 8.7152 6.2044 5.2515 11.2991 11.9728 8.0007 4.2985 5.4654 10.404 4.8809 12.8942 3.9041 13.4968 3.2304 13.107 2.6241 15.0919 1.9504 14.7021 2.3237 16.1235 0.9296 15.3169 1.3079 16.7576 0.6062 16.3516 9.4654 7.8575 7.5582 6.7637 7.7001 12.0585 4.3002 12.2768 4.0499 7.3271 6.4512 6.4917 10.2629 10.3079 9.4323 6.5517 12.3965 12.2754 11.407 8.6968 5.9655 5.6114 6.4134 4.5462 5.1942 5.7849 13.4107 14.2503 13.9974 13.412 12.7732 12.1725 2.7367 1.943 2.3156 3.0326 3.7522 4.2532 9.2321 9.0577 8.1984 6.551 6.0165 5.6136 6.3924 9.351 5.8708 11.1572 12.232 11.4457 7.4457 7.7243 8.5557 4.1106 3.7077 6.1603 11.6601 3.4184 12.4917 2.7466 16.3586 0.5172 15.0687 1.1222 17.3726 0 16.7233 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 24 24 25 25 26 26 27 27 28 29 30 33 34 42 45 55 56 64 65 68 68 69 69 70 71 72 73 74 75 76 77 64 68 65 69 66 70 67 71 32 3 31 36 37 54 58 22 23 66 67 70 72 71 73 74 75 76 77 78 79 78 79 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2230 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC006400000000000000000000000000000000003C7881000000000000B1FE00001E04100000000D28E5D606BEC8B3C81408A80135F75C0082812437123008D8A1B874D80A60FEE0D1B197208866B600F8C8C71000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[11,24-diisopropyl-2,4,12,15,17,25,28-heptamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4,12,15,17,25,28-heptamethyl-27-(methylthio)-3,6,10,13,16,19,23,26-octaoxo-20-[[oxo(2-quinoxalinyl)methyl]amino]-11,24-di(propan-2-yl)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]-2-quinoxalinecarboxamide;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2,4,12,15,17,25,28-heptamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4,12,15,17,25,28-heptamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4,12,15,17,25,28-heptamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-yl)-20-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[11,24-diisopropyl-3,6,10,13,16,19,23,26-octaketo-2,4,12,15,17,25,28-heptamethyl-27-(methylthio)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C52H66N12O12S2.ClH/c1-26(2)39-50(73)75-23-37(60-43(66)35-22-54-31-18-14-16-20-33(31)58-35)45(68)56-29(6)47(70)64(10)41-49(72)63(9)40(27(3)4)51(74)76-24-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-28(5)46(69)61(7)38(48(71)62(39)8)25-78(12)52(41)77-11;/h13-22,26-29,36-41,52H,23-25H2,1-12H3,(H3-,55,56,59,60,65,66,67,68);1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XFOAYOTXEFAKAS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1150.4131357 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C52H67ClN12O12S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1151.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(C2C[S+](C(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C)C.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(C2C[S+](C(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C)C.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 328 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1150.4131357 79 9 0 9 0 0 0 0 2 -1