60196266 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 16 16 16 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 25 26 27 28 29 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 74 75 75 75 76 76 77 77 78 78 78 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 87 87 88 89 90 90 91 91 20 21 30 31 22 23 32 33 24 25 34 35 26 27 36 37 28 29 38 39 50 62 51 63 56 72 57 73 54 124 55 125 62 70 63 71 64 140 65 141 68 142 69 143 72 86 73 87 174 175 176 177 178 179 180 181 182 183 52 74 112 53 75 113 58 114 115 59 116 117 66 84 138 67 85 139 76 162 163 77 164 165 90 170 171 91 172 173 52 54 92 53 55 93 60 94 61 95 56 96 57 97 58 98 59 99 60 100 61 101 102 103 104 105 64 106 65 107 66 108 67 109 68 110 69 111 70 78 71 79 118 119 120 121 76 122 77 123 82 126 127 83 128 129 80 130 81 131 132 133 134 135 136 137 88 144 145 89 146 147 148 149 150 151 152 153 154 155 156 157 158 159 88 90 89 91 160 161 166 167 168 169 1 1 2 2 1 1 2 2 1 1 2 2 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 50 6 52 54 92 1 1 51 7 53 55 93 1 1 52 40 50 60 94 1 1 53 41 51 61 95 1 1 54 10 56 50 96 2 1 55 11 57 51 97 2 1 56 8 54 58 98 1 1 57 9 55 59 99 1 1 58 42 60 56 100 2 1 59 43 61 57 101 2 1 62 6 12 64 106 1 1 63 7 13 65 107 1 1 64 14 62 66 108 1 1 65 15 63 67 109 1 1 66 44 68 64 110 2 1 67 45 69 65 111 2 1 68 16 70 66 78 2 1 69 17 71 67 79 2 1 72 8 18 76 122 3 1 73 9 19 77 123 3 1 76 46 72 80 130 3 1 77 47 73 81 131 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 1.403 8.9825 8.9825 8.9825 1.403 9.158 19.5111 7.4259 17.779 7.4259 17.779 7.4259 17.779 9.158 19.5111 5.5599 15.913 7.4259 17.779 2.269 0.5369 9.8485 8.1164 9.8485 8.1164 9.8485 8.1164 2.269 0.5369 0.903 1.903 8.4825 9.4825 8.4825 9.4825 8.4825 9.4825 0.903 1.903 10.89 21.2431 9.6581 20.0111 7.4259 17.779 5.4259 15.779 6.9259 17.279 9.158 19.5111 10.024 20.3771 8.292 18.645 8.292 18.645 9.158 19.5111 10.024 20.3771 8.292 18.645 8.292 18.645 7.4259 17.779 6.5599 16.913 6.5599 16.913 6.926 17.2791 11.756 22.1091 5.9259 16.279 6.0599 16.413 5.426 15.779 12.6221 22.9752 8.292 18.645 6.9259 17.279 5.926 16.2791 7.4259 17.779 9.6949 20.048 10.5609 20.914 8.292 18.1081 8.292 19.182 8.7196 19.0727 10.236 10.6346 20.5891 20.9877 8.8289 19.182 8.292 18.645 6.889 17.2421 10.89 21.2431 10.278 9.348 20.6311 19.7011 5.9493 6.3478 16.3024 16.7009 6.616 16.9691 6.889 17.2421 11.3575 12.1546 21.7106 22.5077 5.3059 15.659 6.5968 5.7499 5.523 16.9499 16.103 15.876 6.889 17.2421 9.6949 20.048 5.2499 15.603 4.951 4.951 15.3041 15.3041 12.9321 13.159 12.3121 23.2852 23.5121 22.6652 8.602 8.8289 7.982 18.955 19.182 18.335 5.616 15.9691 4.8059 5.7359 15.159 16.089 7.9009 7.9009 18.254 18.254 7.2359 6.3059 17.589 16.659 2.8059 0 10.3854 7.5795 10.3854 7.5795 10.3854 7.5795 2.8059 0 9.684 4.5981 0.866 8.3301 13.4161 19.0632 13.4651 16.0632 10.4651 18.0632 12.4651 19.0632 13.4651 21.0632 15.4651 20.5632 14.9651 14.3312 8.7331 10.184 9.184 5.0981 4.0981 1.366 0.366 8.8301 7.8301 13.9161 12.9161 10.5501 8.818 5.4641 3.732 1.732 0 9.1962 7.4641 14.2821 12.5501 18.0632 12.4651 15.1972 9.5992 22.0632 16.4651 16.0633 10.4652 11.7331 6.135 18.0632 12.4651 17.5632 11.9651 17.5632 11.9651 16.5632 10.9651 16.0632 10.4651 16.5632 10.9651 19.5632 13.9651 20.5632 14.9651 21.0632 15.4651 20.5632 14.9651 19.5632 13.9651 15.1971 9.5991 17.5632 11.9651 15.1972 9.5991 21.4292 15.8312 14.3311 8.733 18.0632 12.4651 22.5632 16.9651 13.4651 7.8671 13.4651 7.867 12.5991 7.001 18.3732 12.7751 17.2532 11.6551 18.1832 11.6551 15.9432 10.6551 15.6248 10.0267 15.9806 16.6709 10.3825 11.0728 19.8732 14.2751 21.1832 15.5851 21.3732 15.7751 18.6832 13.0851 15.1972 14.6603 9.5991 9.0622 19.6709 18.9806 14.0728 13.3825 15.7341 10.136 17.7532 12.1551 17.0883 17.0883 11.4902 11.4902 15.1972 9.5991 21.7392 21.9662 21.1192 16.1412 16.3681 15.5212 22.3732 16.7751 20.7532 15.1551 20.0263 14.4282 14.7296 13.9326 9.1316 8.3345 17.5263 18.3732 18.6001 11.9282 12.7751 13.0021 22.0263 22.8732 23.1002 16.4282 17.2751 17.5021 12.9281 7.3301 16.0633 16.6002 10.4652 11.0021 12.2006 12.9976 6.6025 7.3996 11.1962 11.7331 5.5981 6.135 9.874 9.494 4.7881 4.4081 1.056 0.676 8.5201 8.1401 13.6061 13.2261 5 5 6 6 6 6 5 5 6 6 5 5 5 5 6 6 6 6 3 3 3 3 50 51 52 53 54 55 56 57 58 59 62 63 64 65 66 67 68 69 72 73 76 77 6 7 40 41 10 11 8 9 42 43 6 7 14 15 44 45 16 17 8 9 46 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 754 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 44 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 26 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FFE00700000000000000000000000000000000000346881020000000000000000001E00100800000C7CF18007020802C0068080002042003080080020200000088008000813100200C1002740000790009F0003F0700F0C0000000000000000008000140800A000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;sulfuric acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>)-2-[(1<I>S</I>,2<I>S</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2<I>H</I>-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-3-[[6-(aminomethyl)-3-azanyl-3,4-dihydro-2H-pyran-2-yl]oxy]-4-azanyl-6-(ethylamino)-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol;sulfuric acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R,3R,4R,5R)-2-[(1S,2S,3R,4S,6R)-4-amino-3-[[3-amino-6-(aminomethyl)-3,4-dihydro-2H-pyran-2-yl]oxy]-6-(ethylamino)-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol;sulfuric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C21H41N5O7.5H2O4S/c2*1-4-26-13-7-12(24)16(32-19-11(23)6-5-10(8-22)31-19)14(27)17(13)33-20-15(28)18(25-3)21(2,29)9-30-20;5*1-5(2,3)4/h2*5,11-20,25-29H,4,6-9,22-24H2,1-3H3;5*(H2,1,2,3,4)/t2*11?,12-,13+,14-,15+,16+,17-,18+,19?,20+,21-;;;;;/m00...../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 AGFWIZQEWFGATK-FYIKLNIRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1440.4380959 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H92N10O34S5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1441.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.CCNC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.CCN[C@@H]1C[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]2[C@@H]([C@H]([C@@](CO2)(C)O)NC)O)O)OC3C(CC=C(O3)CN)N)N.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 814 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1440.4380959 91 22 18 4 0 0 0 0 7 -1