56924629 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 17 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 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 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 1 1 1 1 1 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 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 20 21 22 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 38 38 39 39 39 40 40 40 41 41 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 49 49 50 50 51 51 53 53 54 54 54 55 55 56 56 56 57 58 58 58 59 59 60 60 60 61 61 62 62 62 63 64 64 64 65 65 66 66 66 67 67 68 68 68 69 70 70 70 71 71 71 71 72 72 72 73 73 73 74 74 74 75 75 76 76 77 77 77 78 78 78 80 80 81 81 82 82 82 83 84 84 85 85 85 87 87 87 88 88 89 89 90 90 91 91 91 92 92 92 93 94 94 96 96 96 97 97 97 98 98 99 99 100 100 100 101 101 101 103 103 104 104 105 105 106 106 107 108 110 111 113 113 113 114 114 114 115 116 116 116 117 117 118 118 119 119 120 30 149 36 150 48 53 50 52 53 56 52 55 163 57 59 59 62 61 173 63 65 65 68 67 183 69 184 83 91 86 92 93 96 95 97 110 116 102 112 76 82 85 79 98 102 223 109 113 114 112 115 231 109 238 115 119 31 32 39 33 40 121 36 38 44 34 37 122 35 43 46 41 45 123 37 124 125 126 42 49 127 42 128 129 41 130 131 132 133 134 135 47 136 137 138 139 140 48 141 142 143 144 145 48 146 147 148 50 51 151 152 52 153 54 154 55 155 156 57 157 57 58 158 159 160 161 162 60 164 61 165 166 63 167 63 64 168 169 170 171 172 66 174 67 175 176 69 177 69 70 178 179 180 181 182 72 73 75 79 77 78 185 74 186 187 76 188 189 80 81 190 191 192 193 194 195 196 197 83 198 84 199 87 200 201 86 86 202 203 204 205 88 206 207 89 90 93 208 94 209 210 211 212 213 214 215 95 95 216 217 218 219 220 221 222 99 103 106 112 102 104 105 107 108 109 111 224 107 225 108 226 110 227 228 229 111 230 232 233 234 235 236 237 117 239 240 241 118 242 120 243 120 244 1 1 1 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 1 1 1 1 1 1 1 1 2 2 1 1 1 3 1 1 1 1 1 1 1 1 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 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 30 2 31 32 39 1 1 31 30 33 40 121 1 1 32 30 38 36 44 2 1 33 31 34 37 122 1 1 34 33 43 35 46 2 1 35 34 45 41 123 2 1 36 3 32 37 124 1 1 38 32 49 42 127 2 1 48 4 47 45 148 2 1 53 4 54 6 154 2 1 55 8 54 57 157 1 1 56 6 57 58 158 1 1 57 9 55 56 159 1 1 59 9 60 10 164 2 1 61 11 60 63 167 1 1 62 10 63 64 168 1 1 63 12 61 62 169 1 1 65 12 66 13 174 2 1 67 14 66 69 177 1 1 68 13 69 70 178 1 1 69 15 67 68 179 1 1 71 72 73 75 79 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 13.5149 16.3182 15.4387 10.9292 17.5591 10.0632 19.3186 7.4651 7.4651 5.7331 5.7331 4.001 2.269 2.269 0.5369 4.7263 6.4583 13.9583 14.9583 14.3809 10.0508 11.7828 9.4583 4.4583 10.9168 5.7206 13.5149 6.5867 12.6489 16.3144 15.4503 16.3105 14.5823 13.6743 13.6703 15.4426 14.5785 17.2556 17.2618 15.4704 14.5744 17.8423 12.7453 16.3067 12.737 13.6782 11.7994 11.7953 17.5626 16.9731 18.513 18.5108 10.0632 9.1972 8.3312 9.1972 8.3312 9.1972 6.5991 6.5991 5.7331 4.8671 4.8671 4.001 3.135 3.135 2.269 1.403 1.403 0.5369 6.4583 6.4583 7.4583 7.9583 6.4583 8.9583 7.3244 5.5923 5.4583 5.5923 7.3244 10.4583 5.5923 7.3244 8.9583 6.4583 10.9583 11.9583 12.4583 12.4583 3.8603 7.3244 13.4583 13.4583 13.9583 14.9583 15.4583 11.7828 12.6489 9.1848 7.4527 10.0508 11.7828 9.1848 8.3187 13.5149 8.3187 7.4527 6.5867 13.5149 12.6489 12.6489 4.8546 5.7206 13.5149 14.3809 14.3809 14.3809 12.6489 13.5149 16.1913 15.3168 13.6768 14.9044 14.3642 13.9683 17.8677 17.0129 17.8003 15.6906 16.0791 14.1789 14.9771 18.3047 18.3015 13.1517 12.3535 16.9267 16.3043 15.6867 12.3415 13.1398 14.2981 13.6805 13.0582 11.5926 11.1882 11.2589 16.8564 14.9006 16.5114 16.5132 19.0153 10.0632 8.7987 9.5957 8.8681 9.7341 7.7942 9.8172 9.1972 8.5772 7.4651 6.5991 6.8112 7.2097 5.1962 4.8671 4.3301 4.311 3.4641 3.691 6.27 3.135 3.7456 3.3471 2.8059 1.403 0.866 0.2269 0 0.8469 1.732 0 6.4583 7.3507 8.041 8.066 7.3757 8.8507 9.541 7.6344 7.8613 7.0144 5.9023 5.0554 5.2823 5.0554 7.8613 10.3507 11.0409 7.8613 9.4953 8.6483 8.4214 11.066 10.3757 12.1483 12.1483 4.1703 3.3233 3.5503 7.0144 7.8613 7.6344 13.7683 14.9583 15.5783 14.9583 15.9953 15.7683 14.9214 10.9168 11.2459 9.7217 8.3187 14.0518 8.3187 6.9158 12.6489 14.0518 5.1646 4.3177 4.5446 5.1006 5.7206 6.3406 6.0497 13.7609 14.3809 15.0009 14.9178 14.9178 12.1119 9.12 13.5125 17.0091 12.4394 18.3906 13.9394 18.6731 12.4394 14.4394 14.4394 11.4394 12.4394 12.4394 15.4394 14.4394 22.7194 21.7194 26.5854 28.3175 1.62 2.12 5.12 27.4515 25.7194 3.62 4.62 5.12 6.12 6.62 14.5125 14.0091 15.5125 14.5058 13.9955 12.9538 16.0091 15.5058 15.8208 14.2114 12.9677 12.4365 15.0184 14.556 16.5125 12.4005 14.9954 14.0244 12.9394 16.7726 17.5803 17.0836 18.0836 12.9394 12.4394 12.9394 14.4394 13.9394 15.4394 13.9394 12.9394 12.4394 13.9394 12.9394 14.4394 12.9394 13.9394 14.4394 12.9394 13.9394 12.4394 25.7194 26.7194 25.7194 26.5854 24.7194 26.5854 27.2194 27.2194 25.7194 24.2194 24.2194 27.4515 23.2194 23.2194 28.3175 22.7194 28.3175 28.3175 27.4515 29.1835 23.2194 21.2194 27.4515 29.1835 28.3175 26.5854 29.1835 3.12 3.62 3.62 4.62 3.12 2.12 4.62 3.12 3.12 5.12 3.62 5.12 2.12 1.62 4.62 5.12 3.62 6.12 0.62 6.62 7.62 7.62 8.12 13.5927 14.9336 12.1039 16.3171 16.0876 15.3958 15.9194 13.6435 13.9042 12.3882 13.0856 11.959 11.9652 14.6054 15.4349 15.0242 15.0365 16.5149 17.1325 16.5101 11.923 11.9292 14.9931 15.6154 14.9978 14.6089 13.9206 13.2504 13.2046 17.3171 17.9942 17.1645 16.7202 12.3194 11.9644 11.9644 12.6294 14.7494 13.6294 15.4394 16.0594 15.4394 11.8194 14.5594 12.3568 13.047 12.1294 14.5594 13.2494 14.9763 14.7494 13.9024 11.1294 12.3194 13.8317 14.522 14.7494 12.3194 13.6294 12.9763 12.1294 11.9024 15.7494 14.1294 27.3394 25.1088 25.5074 27.196 26.7975 25.9749 26.3734 26.6825 27.5294 27.7563 27.7563 27.5294 26.6825 24.5294 24.5294 26.8409 27.2394 22.9094 28.6275 28.8544 28.0075 28.9281 28.5295 26.9145 29.7204 23.7563 23.5294 22.6825 20.6825 20.9094 21.7563 29.7204 25.9654 26.5854 27.2054 28.8735 29.7204 29.4935 4.24 1.81 4.93 2.5 3.43 5.74 3.31 1 4.81 5.6569 5.43 4.5831 3.62 3 3.62 6.43 0.62 0 0.62 6.31 7.93 7.93 8 8 5 5 5 6 5 5 5 5 5 5 6 5 6 5 6 5 6 6 5 6 5 3 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 29 29 30 31 32 33 34 35 36 38 48 53 55 56 57 59 61 62 63 65 67 68 69 71 75 75 80 81 83 84 88 88 89 90 93 94 98 98 99 100 100 101 101 103 104 105 106 110 115 117 118 119 115 119 2 121 44 122 46 123 3 49 4 4 8 58 9 9 11 64 12 12 14 70 15 73 80 81 83 84 86 86 89 90 93 94 95 95 99 103 106 104 105 107 108 111 107 108 110 111 117 118 120 120 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2720 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 27 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE000400000000000000000000000001820000003C68D1A30000000060C1D400001E02100800000F5EF19A273FFE93C81600B80637F77C00828829B5272009D8213EEED89DB6FAC5FF9BE671AA6DD513CFE9EFFAF8FE8FE040010000024000C08006100034800180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-pyridyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxy-benzamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-pentanenitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-pyridinyl)-2-[[[4-[dimethylamino(imino)methyl]phenyl]-oxomethyl]amino]-5-methoxybenzamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[[(2R,4S,5S,6R)-5-[[(2S,4S,5S,6R)-5-[[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(5-chloropyridin-2-yl)-2-[[4-(<I>N</I>,<I>N</I>-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;3-[(3<I>S</I>,5<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,12<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-3-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-5-[(2<I>S</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloropyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methoxybenzamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloranylpyridin-2-yl)-2-[[4-(N,N-dimethylcarbamimidoyl)phenyl]carbonylamino]-5-methoxy-benzamide;2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-pentanenitrile;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-10,13-dimethyl-3-[(2R,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-5-[(2S,4S,5S,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-12,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(5-chloro-2-pyridyl)-2-[[4-(N,N-dimethylamidino)benzoyl]amino]-5-methoxy-benzamide;3-[(3S,5R,8R,9S,10S,12R,13S,14S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one;2-(3,4-dimethoxyphenyl)-5-[homoveratryl(methyl)amino]-2-isopropyl-valeronitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C41H64O14.C27H38N2O4.C23H22ClN5O3/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22;1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;1-29(2)21(25)14-4-6-15(7-5-14)22(30)27-19-10-9-17(32-3)12-18(19)23(31)28-20-11-8-16(24)13-26-20/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3;9-12,17-18,20H,8,13-16H2,1-7H3;4-13,25H,1-3H3,(H,27,30)(H,26,28,31)/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NCMFGRQKWTUYOD-HUYWWXLUSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1685.8538817 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C91H124ClN7O21 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1687.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O.CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 374 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1685.8538817 120 22 21 1 0 0 0 0 3 -1