46882325 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 16 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 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 5 5 6 7 8 9 10 11 12 13 14 14 15 16 17 18 19 20 21 22 22 23 24 25 26 27 28 28 29 30 31 32 33 34 35 36 37 37 38 39 40 40 41 42 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 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 69 69 69 70 70 70 71 71 71 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 78 79 79 79 80 80 81 81 81 82 82 83 83 83 84 84 85 85 85 86 86 86 87 87 87 88 88 88 89 89 91 92 92 93 93 93 94 94 94 95 95 95 96 96 96 97 97 98 98 98 99 99 101 101 101 102 103 103 103 105 105 105 106 106 107 107 107 108 109 109 109 111 111 112 112 112 113 113 114 114 115 115 115 116 116 116 117 117 117 118 118 118 119 119 120 120 120 121 123 123 124 124 124 126 126 126 127 127 128 128 128 129 129 129 130 131 131 131 132 132 132 133 133 133 134 135 135 135 137 137 139 139 139 140 140 140 141 141 141 142 142 143 143 143 144 144 144 145 146 146 146 148 148 148 151 151 152 152 152 154 154 154 155 155 157 157 157 158 158 159 159 159 160 160 160 161 162 162 163 163 165 166 166 167 167 168 168 168 169 169 169 171 171 171 172 172 172 173 173 173 176 176 176 177 177 177 179 179 179 180 180 181 181 181 182 182 182 183 184 184 186 186 186 188 188 189 189 190 190 191 191 192 192 193 193 194 194 196 196 196 197 197 197 202 202 202 2 99 124 4 113 141 6 162 167 90 91 100 102 104 108 110 119 283 121 122 125 130 134 136 138 149 324 145 147 149 150 153 158 338 156 161 164 165 170 174 175 183 185 377 185 187 195 383 198 200 204 86 89 91 90 93 214 94 97 102 92 108 226 100 103 231 104 117 237 106 121 246 110 115 248 111 130 259 114 263 264 122 126 267 125 133 278 123 145 281 127 138 282 136 140 295 137 150 299 142 161 308 147 157 309 151 165 315 153 160 316 155 178 325 156 330 331 164 168 332 166 175 339 163 183 342 172 174 345 170 179 348 178 362 363 178 366 184 199 369 187 196 372 191 198 373 190 201 374 192 203 379 197 200 380 199 384 385 199 386 201 387 388 201 389 203 390 391 203 392 204 393 394 87 90 205 88 206 207 89 208 209 210 211 92 99 212 98 100 213 95 104 215 96 216 217 97 218 219 220 221 101 222 223 224 225 107 227 228 106 105 110 229 109 112 230 113 232 114 233 234 111 118 235 236 119 238 239 240 241 242 243 244 245 116 122 247 120 249 250 125 251 252 253 254 255 256 257 128 129 258 123 131 260 127 261 262 132 134 265 136 266 268 269 270 271 272 273 137 149 274 275 144 276 277 138 146 279 135 139 147 280 284 285 148 286 287 143 153 288 142 289 290 150 291 152 154 292 156 293 294 151 296 297 298 155 300 301 158 302 159 303 304 305 306 307 310 311 162 164 312 313 314 317 318 319 167 170 320 163 321 322 169 323 166 173 326 327 328 171 174 329 180 333 334 177 335 336 175 176 337 185 340 341 181 343 344 184 346 347 182 187 349 188 189 190 350 351 186 352 353 191 354 355 192 356 357 193 358 194 359 360 361 364 365 367 368 195 370 195 371 200 375 376 198 202 378 204 381 382 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 1 1 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 1 1 2 2 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 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 2 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 86 44 87 90 205 1 1 92 47 99 91 212 2 1 93 45 98 100 213 1 1 94 46 95 104 215 1 1 103 48 105 110 229 1 1 105 103 112 109 230 2 1 106 50 113 102 232 2 1 111 52 119 108 238 2 1 115 51 116 122 247 1 1 123 56 131 121 260 2 1 126 54 132 134 265 1 1 127 57 124 136 266 1 1 133 55 146 138 279 2 1 135 134 147 139 280 2 1 140 58 143 153 288 1 1 142 60 141 150 291 1 1 143 140 154 152 292 2 1 151 62 158 145 302 2 1 157 61 162 164 312 1 1 160 63 167 170 320 1 1 163 68 169 161 323 2 1 166 67 173 165 326 2 1 168 66 171 174 329 1 1 172 69 176 175 337 2 1 179 70 182 187 349 1 1 197 78 202 198 378 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 9.7095 8.8274 23.2041 22.2581 6.1925 5.2537 15.0394 12.9589 16.0129 24.6755 20.6871 13.3944 15.9677 15.5874 27.4965 14.8387 15.0385 16.321 12.8825 5.1966 9.4822 29.3976 27.7673 10.961 28.7451 19.4505 3.0908 28.0485 15.5319 19.3824 9.7705 25.4305 5.2368 15.3646 20.9817 16.8245 24.6917 25.3158 8.2748 22.4133 14.1005 10.7238 11.638 12.9805 14.5073 22.6358 12.4845 15.1222 18.5988 25.9132 14.7528 15.3937 18.6948 13.4426 13.3035 26.9762 8.4685 5.1192 18.3581 19.5641 9.6297 25.5994 3.9661 14.4387 16.2253 11.8695 22.0748 17.1527 17.15 6.0994 15.9851 14.5364 12.1694 9.0144 14.5715 20.7352 7.6495 11.8488 11.4546 13.1783 21.6595 19.9288 8.7854 7.085 12.949 13.5817 13.0421 12.0501 12.0112 14.0929 12.2972 11.5408 14.8195 21.8268 22.1358 23.1358 23.4448 15.7883 10.6149 15.0254 16.0581 23.9398 15.1087 20.2702 16.1061 25.041 17.027 13.4432 16.9342 14.985 14.4139 16.6667 24.1326 17.726 14.4152 15.3298 16.8526 17.8337 14.6785 16.324 26.5353 13.9765 26.8925 7.9712 15.0733 12.8206 7.1436 16.9139 16.7283 16.3796 27.6819 13.5447 11.5858 12.1185 11.3458 6.0182 17.3688 9.9611 11.8938 4.4682 21.2976 20.3255 3.4688 14.504 26.7844 11.248 10.5125 12.8922 28.6082 19.3447 26.3218 2.9994 4.0807 2.9388 13.4403 15.4204 8.709 27.146 2 4.127 18.7808 7.3535 17.9767 10.2264 24.6345 23.4501 4.5597 13.599 18.55 5.1153 13.697 18.8865 23.6045 15.3733 20.5413 18.9258 12.8842 14.9867 7.0781 19.5158 19.8109 7.2686 16.3098 12.9822 24.5373 6.5136 8.0501 19.7743 20.2232 19.8502 15.449 6.7041 20.7402 21.189 21.4475 9.9697 12.7703 13.6782 12.2674 10.9149 20.7745 13.1607 7.84 12.5586 14.2745 12.8256 13.5989 11.4312 11.9517 11.8667 11.3969 11.1235 15.24 15.0812 21.3696 22.2006 21.5293 23.7422 23.071 23.7548 24.0112 16.4053 15.8353 10.1213 10.8495 11.8831 15.4412 16.0112 15.7349 15.8353 15.7416 25.8213 16.7714 17.5389 16.5028 17.2978 18.7672 13.816 17.1801 17.0143 16.1533 24.0387 23.9024 17.9816 17.2141 26.4756 14.9867 15.3449 14.9003 15.4251 17.2373 16.7782 18.1046 18.3915 17.5629 14.0589 14.5568 16.9405 15.4315 27.4668 7.4228 8.2968 19.1281 18.8621 13.4397 6.5284 13.9377 16.4133 17.2797 17.4146 17.2954 16.979 16.1613 27.2221 28.0117 13.0457 13.8204 13.1867 11.8718 11.9561 27.5959 8.0911 15.6451 17.0519 17.3711 11.3241 12.0357 4.0692 21.1044 21.1649 20.1893 3.7598 14.9048 14.1658 4.5614 11.8315 11.0386 10.6644 18.076 13.4619 12.7503 26.8814 3.5891 2.9131 2.413 2.6102 3.4646 20.1428 9.8424 12.8705 13.5822 7.8951 26.7115 27.5061 26.1449 3.3461 2.0217 1.3804 1.9783 3.289 6.751 7.7909 17.8635 29.9719 14.7179 23.9809 3.9555 5.1476 13.095 16.7934 16.1562 11.6754 17.9614 18.5678 13.9652 14.2941 19.4352 28.5595 22.4304 22.9846 23.4849 17.4902 18.3115 18.7369 17.2403 12.616 12.2871 6.1962 6.7267 20.4252 19.9998 7.5877 7.8474 13.2504 13.5793 6.1945 5.9347 19.3358 20.0629 19.2358 19.6612 16.2644 16.3249 15.4344 15.1486 14.8762 6.0842 6.6069 11.6046 20.9004 21.6276 9.1747 14.3291 21.2595 9.8265 9.7886 25.27 12.5328 8.1176 12.0708 13.5834 13.6808 22.5736 11.5154 10.8899 13.2391 21.6839 22.1838 19.9532 8.9035 9.2535 7.2032 12.5757 13.5644 8.5551 9.0037 7.7622 7.4714 -4.7028 -3.1894 5.2935 7.9623 2.4119 10.574 13.4718 6.264 -0.803 5.6886 5.5514 -3.8135 14.6026 5.8475 -6.1425 9.2325 13.082 2.6799 -0.2029 -7.4433 4.2844 5.9216 3.8706 -1.8741 -6.6415 4.9988 -9.0306 -5.4683 -0.7107 -10.4058 -9.128 3.2748 -8.5295 -6.9138 -0.1761 3.3579 1.8276 0.6371 0.2207 6.5359 4.1031 11.1096 7.5084 1.2975 13.1776 6.9443 -1.5508 6.9309 2.2024 -4.1068 13.4038 1.7519 11.2328 7.1251 6.8383 6.4092 -6.9308 -3.3662 1.9519 -7.6297 -5.0543 -8.8274 -7.3245 4.6585 -9.2834 0.4198 -8.4097 -9.359 -12.4079 1.0384 3.1694 -11.818 -2.353 1.9583 -13.9856 -13.8158 -13.2828 -13.3509 -3.6606 -3.9905 -0.3095 5.7853 4.9128 5.1745 6.1997 4.9708 7.2125 7.8063 3.1936 11.6974 12.6485 12.6485 11.6974 2.9458 8.1556 2.2542 1.9829 9.8967 0.336 12.5628 0.2645 8.4971 1.7351 7.2628 -0.2961 -0.6177 7.0701 1.0926 8.1044 2.4502 -2.4512 -2.8555 13.5272 0.1408 6.1057 -2.7484 5.2756 -3.307 3.5309 9.5001 13.6032 -4.8401 10.0427 -3.5558 -1.8338 6.8458 2.917 -5.5297 12.9337 -5.4973 -6.0696 8.6624 6.8149 12.2042 -6.906 5.4674 7.233 7.0477 5.5024 -5.2474 -0.0186 13.8749 -6.5496 -6.8496 3.2938 6.916 -1.7384 6.3854 3.7292 4.6544 -7.6861 -5.6477 -7.2084 -2.3047 6.4203 0.1783 5.7977 -6.0532 5.2139 -8.1405 -4.8631 -6.1931 -1.5492 -9.2526 4.3945 0.2818 -10.2477 -8.8884 -7.1812 -9.4058 -8.2302 -9.8876 -10.8302 -8.4661 0.592 4.1354 -10.3532 -0.3897 4.1322 -11.8254 -7.5415 -1.0455 0.7983 3.1694 4.8422 -11.3524 3.6356 -2.0272 2.9102 4.5831 3.6171 1.312 2.3302 2.7341 -13.4031 1.6187 -12.8172 1.4096 -3.3347 0.6111 6.2778 4.3318 4.6402 5.2121 4.5624 6.8026 6.1153 7.0658 3.6492 4.3377 10.9808 13.2651 12.7774 12.7774 13.2651 11.1605 11.9496 3.0069 3.564 7.7804 8.7295 7.3578 1.9218 1.3647 0.9108 0.8222 1.3244 8.8343 1.1702 1.3853 -0.7413 -0.7983 13.7743 6.906 0.745 1.606 1.4402 7.4916 8.68 3.0151 2.8 7.2052 -2.211 -1.7348 -3.3027 -2.2429 14.0134 12.9117 -0.4169 0.4116 0.6985 6.084 5.4978 -2.6819 6.3121 3.7644 9.2109 10.0277 2.6458 1.6054 -4.8072 10.6292 -4.48 -3.9216 -4.0565 -3.1901 -2.0844 -1.2667 -1.5831 2.5011 2.392 -5.8976 -6.085 14.0127 13.4838 -6.1786 1.7331 11.7247 5.0713 6.282 7.4349 -7.1506 -7.5096 6.2179 6.6439 7.8386 7.8867 4.9549 -4.7743 -4.7278 7.3957 14.0843 14.4585 13.6655 6.2862 -6.6051 -6.2461 -1.4714 6.5769 6.9993 4.983 4.1286 4.3258 6.1868 -7.5132 -7.9307 -8.2896 -7.4537 -2.747 -2.8094 -3.6608 1.9438 7.0399 6.442 5.8007 0.0362 -6.1995 -5.6139 4.6043 2.9135 -7.0761 -6.5136 -1.41 -1.3526 -9.6138 -5.3025 -4.4381 -9.4162 4.1997 3.7748 -10.8068 -10.0807 -9.1771 -2.2253 -7.8324 -7.169 -7.7895 4.1384 -9.8041 -10.4781 -9.8968 -10.2712 -10.9973 -0.1926 0.0812 -10.4368 -9.7627 -0.9212 -0.1677 -12.3844 -11.6584 -0.5139 -1.2675 2.7311 5.4412 -11.2689 -11.9429 -7.8562 -8.9283 3.0158 4.178 -9.8776 -2.0378 -2.6395 -12.1521 2.3113 5.0214 0.4394 2.5987 -11.4871 0.7087 1.9049 -8.7529 1.7575 -1.9464 1.3794 0.956 1.7471 2.759 -14.6026 -13.7297 -14.4328 -13.9023 -12.9519 -13.9704 -4.2693 -3.254 -4.5992 -0.8045 -0.3853 5 5 5 5 6 5 6 5 5 6 5 6 6 6 5 5 5 6 5 5 6 6 6 6 6 8 8 8 8 8 8 6 86 92 93 94 103 105 106 111 115 123 126 127 133 135 140 142 143 151 157 160 163 166 168 172 179 180 180 188 189 193 194 197 205 212 98 215 229 112 232 119 116 131 132 266 146 139 288 291 154 158 312 320 169 173 171 176 182 188 189 193 194 195 195 202 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6890 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 48 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 45 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 43 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C00000300000000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10R,16S,19S,22S,25S,28S,30S,33R,36S,39S,42S,45S,48S,51R,57S,63S,66R,69S,72R,75S,81S,87S)-19-(4-aminobutyl)-81-(2-amino-2-oxo-ethyl)-28-(3-amino-3-oxo-propyl)-48-(carboxymethyl)-30,36,39,75-tetrakis(3-guanidinopropyl)-7,45-bis(hydroxymethyl)-87-[(4-hydroxyphenyl)methyl]-25-isobutyl-63-methyl-22,69-bis[(1S)-1-methylpropyl]-2,5,8,11,17,20,23,26,29,31,34,37,40,43,46,49,52,58,61,64,67,70,73,76,79,82,85,88-octacosaoxo-a,91,92,95,96,99-hexathia-3,6,9,12,18,21,24,27,32,35,38,41,44,47,50,53,59,62,65,68,71,74,77,80,83,86,89-heptacosazahexacyclo[49.38.4.410,66.433,72.012,16.053,57]henhectan-42-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10R,16S,19S,22S,25S,28S,30S,33R,36S,39S,42S,45S,48S,51R,57S,63S,66R,69S,72R,75S,81S,87S)-19-(4-aminobutyl)-81-(2-amino-2-oxoethyl)-28-(3-amino-3-oxopropyl)-22,69-bis[(2S)-butan-2-yl]-30,36,39,75-tetrakis(3-carbamimidamidopropyl)-48-(carboxymethyl)-7,45-bis(hydroxymethyl)-87-[(4-hydroxyphenyl)methyl]-63-methyl-25-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,31,34,37,40,43,46,49,52,58,61,64,67,70,73,76,79,82,85,88-octacosaoxo-a,91,92,95,96,99-hexathia-3,6,9,12,18,21,24,27,32,35,38,41,44,47,50,53,59,62,65,68,71,74,77,80,83,86,89-heptacosazahexacyclo[49.38.4.410,66.433,72.012,16.053,57]henhectan-42-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1<I>R</I>,7<I>S</I>,10<I>R</I>,16<I>S</I>,19<I>S</I>,22<I>S</I>,25<I>S</I>,28<I>S</I>,30<I>S</I>,33<I>R</I>,36<I>S</I>,39<I>S</I>,42<I>S</I>,45<I>S</I>,48<I>S</I>,51<I>R</I>,57<I>S</I>,63<I>S</I>,66<I>R</I>,69<I>S</I>,72<I>R</I>,75<I>S</I>,81<I>S</I>,87<I>S</I>)-19-(4-aminobutyl)-81-(2-amino-2-oxoethyl)-28-(3-amino-3-oxopropyl)-22,69-bis[(2<I>S</I>)-butan-2-yl]-30,36,39,75-tetrakis(3-carbamimidamidopropyl)-48-(carboxymethyl)-7,45-bis(hydroxymethyl)-87-[(4-hydroxyphenyl)methyl]-63-methyl-25-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,31,34,37,40,43,46,49,52,58,61,64,67,70,73,76,79,82,85,88-octacosaoxo-<I>a</I>,91,92,95,96,99-hexathia-3,6,9,12,18,21,24,27,32,35,38,41,44,47,50,53,59,62,65,68,71,74,77,80,83,86,89-heptacosazahexacyclo[49.38.4.4<SUP>10,66</SUP>.4<SUP>33,72</SUP>.0<SUP>12,16</SUP>.0<SUP>53,57</SUP>]henhectan-42-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10R,16S,19S,22S,25S,28S,30S,33R,36S,39S,42S,45S,48S,51R,57S,63S,66R,69S,72R,75S,81S,87S)-19-(4-aminobutyl)-81-(2-amino-2-oxoethyl)-28-(3-amino-3-oxopropyl)-22,69-bis[(2S)-butan-2-yl]-30,36,39,75-tetrakis(3-carbamimidamidopropyl)-48-(carboxymethyl)-7,45-bis(hydroxymethyl)-87-[(4-hydroxyphenyl)methyl]-63-methyl-25-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,31,34,37,40,43,46,49,52,58,61,64,67,70,73,76,79,82,85,88-octacosaoxo-a,91,92,95,96,99-hexathia-3,6,9,12,18,21,24,27,32,35,38,41,44,47,50,53,59,62,65,68,71,74,77,80,83,86,89-heptacosazahexacyclo[49.38.4.410,66.433,72.012,16.053,57]henhectan-42-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10R,16S,19S,22S,25S,28S,30S,33R,36S,39S,42S,45S,48S,51R,57S,63S,66R,69S,72R,75S,81S,87S)-19-(4-azanylbutyl)-81-(2-azanyl-2-oxidanylidene-ethyl)-28-(3-azanyl-3-oxidanylidene-propyl)-22,69-bis[(2S)-butan-2-yl]-30,36,39,75-tetrakis(3-carbamimidamidopropyl)-7,45-bis(hydroxymethyl)-48-(2-hydroxy-2-oxoethyl)-87-[(4-hydroxyphenyl)methyl]-63-methyl-25-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,31,34,37,40,43,46,49,52,58,61,64,67,70,73,76,79,82,85,88-octacosakis(oxidanylidene)-a,91,92,95,96,99-hexathia-3,6,9,12,18,21,24,27,32,35,38,41,44,47,50,53,59,62,65,68,71,74,77,80,83,86,89-heptacosazahexacyclo[49.38.4.410,66.433,72.012,16.053,57]henhectan-42-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(1R,7S,10R,16S,19S,22S,25S,28S,30S,33R,36S,39S,42S,45S,48S,51R,57S,63S,66R,69S,72R,75S,81S,87S)-19-(4-aminobutyl)-81-(2-amino-2-keto-ethyl)-28-(3-amino-3-keto-propyl)-48-(carboxymethyl)-30,36,39,75-tetrakis(3-guanidinopropyl)-87-(4-hydroxybenzyl)-25-isobutyl-2,5,8,11,17,20,23,26,29,31,34,37,40,43,46,49,52,58,61,64,67,70,73,76,79,82,85,88-octacosaketo-63-methyl-7,45-dimethylol-22,69-bis[(1S)-1-methylpropyl]-a,91,92,95,96,99-hexathia-3,6,9,12,18,21,24,27,32,35,38,41,44,47,50,53,59,62,65,68,71,74,77,80,83,86,89-heptacosazahexacyclo[49.38.4.410,66.433,72.012,16.053,57]henhectan-42-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C119H190N42O37S6/c1-8-56(5)90-112(195)150-67(38-55(3)4)101(184)143-62(29-30-82(121)165)92(175)61(18-12-32-131-116(123)124)94(177)153-75-50-200-201-51-76-108(191)144-63(20-13-33-132-117(125)126)95(178)135-44-86(169)141-69(40-83(122)166)96(179)136-45-85(168)140-68(39-59-25-27-60(164)28-26-59)102(185)154-74-49-199-203-53-78(156-104(187)71(42-89(173)174)149-106(189)73(48-163)151-103(186)70(41-88(171)172)148-99(182)66(22-15-35-134-119(129)130)145-98(181)65(146-107(75)190)21-14-34-133-118(127)128)114(197)160-36-16-23-80(160)110(193)138-43-84(167)139-58(7)93(176)152-77(109(192)159-91(57(6)9-2)113(196)155-76)52-202-204-54-79(157-105(188)72(47-162)142-87(170)46-137-97(74)180)115(198)161-37-17-24-81(161)111(194)147-64(100(183)158-90)19-10-11-31-120/h25-28,55-58,61-81,90-91,162-164H,8-24,29-54,120H2,1-7H3,(H2,121,165)(H2,122,166)(H,135,178)(H,136,179)(H,137,180)(H,138,193)(H,139,167)(H,140,168)(H,141,169)(H,142,170)(H,143,184)(H,144,191)(H,145,181)(H,146,190)(H,147,194)(H,148,182)(H,149,189)(H,150,195)(H,151,186)(H,152,176)(H,153,177)(H,154,185)(H,155,196)(H,156,187)(H,157,188)(H,158,183)(H,159,192)(H,171,172)(H,173,174)(H4,123,124,131)(H4,125,126,132)(H4,127,128,133)(H4,129,130,134)/t56-,57-,58-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,90-,91-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QUTMEAKIQRKXFQ-RBAHFHBHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -14.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2992.2634870 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C119H190N42O37S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2993.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(NC(=O)CNC(=O)C5CCCN5C4=O)C)C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)CC)CCCCN)CO)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)CNC(=O)C(NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]5CCCN5C4=O)C)C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H](C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)[C@@H](C)CC)CCCCN)CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC2=O)CCCNC(=N)N)CC(=O)N)CC7=CC=C(C=C7)O)CC(=O)O)CO)CC(=O)O)CCCNC(=N)N)CCCNC(=N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1430 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2991.2601322 204 26 26 0 0 0 0 0 1 -1