24770290 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 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 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 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 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 1 1 1 1 2 3 3 4 5 5 6 7 8 9 10 11 12 13 14 15 16 17 17 18 19 20 21 22 23 24 25 26 27 28 28 29 30 31 32 33 34 35 35 36 36 37 38 39 40 41 41 42 43 44 45 45 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 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 78 79 79 79 80 80 80 81 81 81 82 82 83 83 83 85 85 85 87 87 87 88 88 88 89 89 89 90 90 90 91 91 92 92 92 93 94 94 94 95 95 97 98 98 98 99 99 99 100 100 101 101 103 103 103 104 104 104 105 105 105 106 106 106 107 107 107 108 108 108 109 109 110 111 112 112 113 113 114 114 114 116 116 116 118 118 118 119 119 120 120 121 121 122 122 122 123 123 123 124 124 124 125 125 125 126 126 127 127 128 128 128 129 130 130 131 131 131 132 133 133 134 134 136 137 137 138 138 138 140 140 142 142 142 143 143 143 144 144 144 145 145 145 146 146 147 147 147 148 149 149 150 152 152 153 153 153 154 154 154 155 155 155 156 156 156 159 159 159 160 160 160 163 163 165 165 165 166 166 166 167 167 167 168 168 168 169 169 170 170 170 171 171 171 172 172 172 173 174 174 174 175 176 176 176 177 177 177 178 178 178 180 180 181 181 182 182 184 184 185 185 188 188 188 189 189 189 190 190 190 191 191 192 192 192 193 193 193 195 195 196 196 198 198 198 199 200 200 201 201 201 204 204 205 205 2 101 128 4 113 142 6 140 178 84 86 93 96 97 102 110 111 115 117 130 304 129 135 136 139 141 148 150 151 157 158 163 361 161 162 164 173 175 179 183 388 191 389 183 186 187 194 197 395 199 202 203 204 398 205 399 79 81 84 87 91 93 83 97 224 86 94 228 96 107 238 95 111 241 100 110 250 102 106 251 112 129 266 115 125 267 117 131 278 119 136 279 133 148 296 134 150 297 135 154 302 137 151 303 139 144 305 141 147 310 145 157 320 152 158 324 146 173 325 149 175 328 164 168 344 162 174 345 161 352 353 176 179 358 181 186 370 182 187 373 180 199 379 194 201 385 200 203 390 202 396 397 80 86 206 82 207 208 82 209 210 211 212 84 85 213 89 92 214 88 96 215 90 216 217 98 218 219 91 220 221 222 223 225 226 227 95 101 102 229 99 230 100 231 232 233 104 105 234 103 235 236 237 109 239 240 242 243 244 245 246 247 108 115 248 113 117 249 114 118 252 120 121 112 119 116 253 254 255 122 256 257 123 124 258 259 260 261 262 263 126 264 127 265 268 269 270 271 272 273 274 275 276 130 135 277 132 280 132 281 133 282 283 134 138 284 139 285 286 287 141 288 140 289 137 143 290 291 292 293 294 295 146 298 299 161 300 301 156 158 306 151 153 307 162 308 157 160 309 149 155 311 152 163 312 159 313 314 164 315 316 166 167 317 165 318 319 170 171 321 169 322 323 326 327 183 329 330 331 332 333 334 335 336 172 179 337 184 185 338 339 340 341 342 343 188 189 346 182 186 191 347 180 177 187 348 190 193 349 181 350 351 192 354 194 355 356 357 195 359 196 360 362 363 364 365 366 367 198 368 369 371 372 202 374 375 376 377 378 197 380 197 381 382 383 384 200 204 386 203 205 387 391 392 393 394 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 2 2 2 2 1 1 2 2 2 2 2 2 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 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 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 2 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 79 47 80 86 206 1 1 83 49 85 84 213 2 1 85 83 92 89 214 2 1 87 48 88 96 215 1 1 94 50 101 102 229 1 1 95 52 99 93 230 2 1 100 53 103 97 235 2 1 106 54 108 115 248 1 1 107 51 113 117 249 1 1 108 106 118 114 252 2 1 112 55 116 110 253 2 1 125 56 130 135 277 1 1 130 17 125 138 284 1 1 133 59 128 141 288 1 1 134 60 140 129 289 2 1 137 62 143 136 290 2 1 144 63 156 158 306 1 1 145 65 153 151 307 2 1 146 67 142 162 308 1 1 147 64 160 157 309 2 1 149 68 155 148 311 2 1 152 66 163 150 312 2 1 168 69 172 179 337 1 1 174 70 191 186 347 2 1 176 72 177 187 348 1 1 177 176 193 190 349 2 1 180 75 192 175 354 2 1 181 73 178 194 355 1 1 200 77 204 199 386 2 1 201 76 205 203 387 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 11.0833 8.2727 2.5 2.6923 7 3.5 12.5 12.25 5.7273 5.9231 12.25 12.25 12.3846 3.5 12.3846 9.1 10.5 11 0.875 1 7 9.5454 10.2308 7.875 9 7.7 8.2727 9.1538 3.5 0.5833 0.7 0.5 6.3 0.6364 7.5 3.1818 8.5 0.7 0.5833 4.375 5.8333 4.8462 5.25 5.7273 3.7692 4.4546 13.5 4.4546 13.4167 13.4167 2.9167 3.5 13.4615 13.4167 13 13.4615 6.5 2.625 11.3077 5.25 0.5385 11 7.5833 10.8182 9.1 6.3 0.5833 7.7 0.5833 0.5385 10.5 0.5833 1 0.5 5.9231 6.125 7 6.4167 11.9 9.9167 13.3 13.4167 12.3846 12.5 11.5 11.0833 7 5.7273 9.5 6.4167 4.0833 10.5 5.25 12.3846 7 4.0833 12.25 10.5 4.9 12.0909 10.8182 12.0909 11.0833 3.7692 4.8462 12.0909 3.5 10.5 11.0833 11.9 1.6154 11.375 1.5 9.1538 11.9 10.5 5.5 10.2308 4.9 11.3077 10.2308 10.5 10.2308 11.3077 11.9 10.5 9.5 7.5833 8.75 11.375 8.0769 8.5 8.2727 10.5 0.7 0.7 3 11.9 7.5833 10.5 8.75 1.75 1.1667 9.5454 7.875 1.75 7.7 9.9167 7.5833 7 7.7 9.625 6.3 2.1 8.75 8.75 7 7 7 5.9231 3.5 0.6364 7.7 0.6364 9.9167 8.0769 9.1538 1.9091 6.3 8.1667 10.5 1.75 0.5385 2.1 3.5 1.75 1.75 3.5 0.5385 4.5 1.75 1.5 9.1538 6.125 4.375 0.875 0.7 3.1818 4.4546 2.6923 1.6154 2.5 3.7692 3 4.9 3.5 5 3.1818 5.25 5.25 3.5 4.9 4.8462 4.0833 3.7692 12.25 8.5157 9.611 11.9641 14.8855 13.5551 14.998 13.5 11.5 7 4.525 4.4304 8.4629 8.195 6.542 7.9634 2.5139 3.9188 13.4615 9.1138 9.7299 11.8862 13.4615 13.3636 6.3 9.105 11.2541 11.895 3.6685 13.4167 9.7918 9.3736 5.25 10.0187 12.6261 2.6923 2.3888 2.9888 5.1496 3.2608 4.8098 6.4315 13.3 4.0833 13.3636 13.3636 11.3077 13.3 0.107 0.6125 7.8841 8.0564 8.9641 8.6573 10.0337 11.8042 6.0991 5.8126 12.8812 8.7562 13.125 13.3 9.2713 11.5025 11.7287 8.6573 10.0337 11.8042 9.8609 11.9569 12.7545 13.125 6.5 2.1 11.8726 10.9676 6.306 6.306 13.3 9.0254 9.5177 7.6767 9.9167 12.25 3.5 10.3468 12.2198 13.4532 12.0591 11.0694 9.5454 9 0.2607 3.2827 -0.0468 0.1402 2.1 12.8333 13 8.75 9.9167 9.1 2.9167 8.0769 9.1 11.0833 9.1 5.2352 4.9638 3.3051 3.2352 10.2508 7.4616 7.5419 9.625 5.5824 5.0024 4.4592 8.0769 1.6154 6.6413 6.4448 8.75 11.2138 11.1199 6.574 7.5711 9.5799 7.591 9.4224 10.7167 2.9167 6.7969 8.9657 9.5364 9.616 11.8165 11.384 1.9091 1.9091 0.2436 2.6923 2.9167 4.8462 4.353 5.0222 3.5 10.5 4.5 5 2.7677 2.7042 1.6154 7.6264 3.1309 10.8182 1.9841 4.2211 4.3795 3.5592 5.7634 5.3498 4.2494 1.2194 2.625 0.1733 0.6938 2.1 1.4851 1.3524 2.698 4.9385 4.8405 5.5 3.3624 1.9248 1.6415 3.5588 4.7221 4.9 6.4167 5.9231 7.5 2.9167 6.4167 3.2077 5.5526 2.2702 5.3147 10.5 6.4167 7.5833 3.5 4.0833 -38.15 -39.8 -23.8 -21.8 0 -2.35 -26.35 -31.8 -40.35 -34.15 -19.8 -37.8 -14 -45.8 -44 -27.8 -50 -8.15 -48.35 -52.35 -21.8 -40 -34.15 -10.35 -52.35 -46.15 -15.8 -14.35 -58.35 -18.35 -42.35 -24.35 -28.35 -36.35 -24 -15.8 -24.35 -12.35 -30.35 -9.8 -53.8 -22.35 -30.35 -16.35 -22 -16 -26.15 -36 -20 -32 -29.8 -41.8 -14.35 -38 -7.8 -44.35 -23.8 -48.15 -33.8 -6.15 -44.35 -52.15 -17.8 -40.35 -45.8 -12.35 -20.35 -28.15 -38.35 -14.35 -58.15 -32.35 -8.35 -26.35 -22.15 -10 -16.15 -30.15 -28.35 -30.35 -28.15 -30 -22 -24.35 -24 -30.15 -33.8 -36.35 -26.15 -38.15 -38 -25.8 -38.35 -34 -40.15 -32 -17.8 -28 -42 -16.15 -36.35 -36.15 -18.15 -44 -44.35 -40.15 -27.8 -42 -20.15 -12.35 -44.15 -9.8 -26.15 -44.35 -42.35 -12 -26.15 -44.15 -46 -21.8 -22.15 -46 -14.15 -13.8 -46.35 -23.8 -24.15 -37.8 -5.8 -47.8 -22 -26.35 -35.8 -4.15 -46.35 -50.35 -52.15 -50.35 -19.8 -2.15 -38 -20.15 -54.35 -16 -48.35 -18.15 -42.15 -32.35 -29.8 -8 -50.15 -10.15 -50.35 -42.15 -32 -18 -43.8 -13.8 -52 -44.15 -56.35 -16.35 -12.15 -40.35 -20.35 -34 -34.35 -36.15 -46.35 -54 -54.35 -38.15 -22.35 -12.15 -26 -30.15 -32.15 -4.35 -34.35 -24.35 -6.35 -24.15 -22.35 -48 -47.8 -10.35 -28.35 -39.8 -40 -33.8 -14.15 -25.8 -34 -8.15 -50 -49.8 -51.8 -35.8 -20.35 -18.35 -11.8 -28 -14.35 -20 -14 -29.8 -29.6071 -31.906 -27.2955 -28.1791 -31.5797 -29.8808 -24.15 -26 -36.15 -35.316 -37.2625 -24.9504 -27.0509 -39.7308 -37.8002 -37.7728 -39.5772 -22.35 -25.0299 -27.1862 -26.5701 -34.35 -35.8 -42.35 -28.7541 -29.395 -27.2459 -41.0009 -18 -35.1412 -37.004 -32.35 -16.9748 -18.5167 -43.8 -43.2195 -45.3804 -44.7805 -44.3137 -45.9354 -44.3863 -42.15 -30 -15.8 -39.8 -43.8 -12.15 -25.3923 -27.4642 -43.4001 -45.4946 -11.6053 -43.953 -45.7235 -44.347 -47.0378 -44.7031 -21.9967 -21.5668 -10 -46.15 -47.0025 -47.2287 -44.9975 -13.953 -15.7235 -14.347 -14.4492 -15.2468 -13.1508 -48 -25.8 -50.15 -24.5941 -24.7506 -36.8603 -38.7397 -50.15 -23.2709 -21.3376 -27.7053 -38.35 -6 -54.15 -50.6698 -51.9032 -50.0302 -2.4395 -0.67 -36 -8.35 -19.6053 -19.7432 -53.3292 -55.5588 -46.15 -54.15 -51.8 -20 -18.35 -49.8 -19.8 -44 -41.8 -32.15 -11.8 -49.1749 -51.204 -43.1807 -41.0427 -31.4878 -17.0756 -19.0272 -48.15 -52.7106 -42.8589 -44.7596 -14 -22.15 -10.9694 -13.1191 -30 -21.2622 -19.3171 -33.4942 -35.5029 -34.5058 -34.6186 -35.9129 -34.0814 -37.8 -54.799 -55.3698 -53.201 -55.6665 -55.234 -53.0335 -40.15 -16.15 -38.6453 -13.8 -31.8 -34.35 -5.6868 -3.9057 -60.35 -60.15 -26.35 -7.8 -25.1027 -23.1182 -34.15 -48.5103 -46.8167 -16.35 -40.8393 -40.9977 -38.7607 -41.3089 -40.8953 -38.6911 -34.1004 -34.3874 -10.15 -13.4905 -15.4405 -28.15 -24.5815 -26.8944 -35.1692 -35.0712 -32.8308 -24.15 -49.6122 -49.9828 -36.177 -37.3403 -35.423 -12 -20.15 -14.15 -26 -17.8 -18.15 -18.6779 -20.5965 -13.4826 -13.6447 -56.15 -32.15 -31.8 -24 -18 6 6 6 6 6 6 6 5 6 5 8 8 6 8 8 6 8 8 5 6 6 5 5 6 6 6 6 6 5 8 8 6 5 5 5 6 8 8 8 8 6 6 79 83 85 87 94 95 100 106 107 108 109 109 112 120 121 125 126 127 130 133 134 137 144 145 146 147 149 152 168 169 169 174 176 177 180 181 184 185 195 196 200 201 206 213 92 215 229 99 103 248 249 118 120 121 116 126 127 277 132 132 17 288 289 143 156 153 308 160 155 163 172 184 185 191 348 193 192 355 195 196 197 197 204 205 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6880 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 37 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 28 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D3CE5D806B20E83C00200880221D218000200002020000888818E08880A763E82D13394700026F611989807BDDFA28E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,73S,76S,79R,82S,88S,91S,94S)-28,43-bis(2-amino-2-oxo-ethyl)-91-benzyl-73-[(1R)-1-hydroxyethyl]-4,46,49,55-tetrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-31-isobutyl-22,40,67,94-tetraisopropyl-64,76,88-tris[(1S)-1-methylpropyl]-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,73S,76S,79R,82S,88S,91S,94S)-28,43-bis(2-amino-2-oxoethyl)-64,76,88-tris[(2S)-butan-2-yl]-73-[(1R)-1-hydroxyethyl]-4,46,49,55-tetrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-91-(phenylmethyl)-22,40,67,94-tetra(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1<I>R</I>,4<I>S</I>,7<I>S</I>,13<I>R</I>,16<I>S</I>,22<I>S</I>,28<I>S</I>,31<I>S</I>,34<I>S</I>,37<I>R</I>,40<I>S</I>,43<I>S</I>,46<I>S</I>,49<I>S</I>,52<I>R</I>,55<I>S</I>,58<I>R</I>,64<I>S</I>,67<I>S</I>,73<I>S</I>,76<I>S</I>,79<I>R</I>,82<I>S</I>,88<I>S</I>,91<I>S</I>,94<I>S</I>)-28,43-bis(2-amino-2-oxoethyl)-91-benzyl-64,76,88-tris[(2<I>S</I>)-butan-2-yl]-73-[(1<I>R</I>)-1-hydroxyethyl]-4,46,49,55-tetrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-22,40,67,94-tetra(propan-2-yl)-2<I>a</I>,3<I>a</I>,6<I>a</I>,7<I>a</I>,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.4<SUP>13,58</SUP>.4<SUP>37,79</SUP>.0<SUP>16,20</SUP>.0<SUP>82,86</SUP>]octahectan-7-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,73S,76S,79R,82S,88S,91S,94S)-28,43-bis(2-amino-2-oxoethyl)-91-benzyl-64,76,88-tris[(2S)-butan-2-yl]-73-[(1R)-1-hydroxyethyl]-4,46,49,55-tetrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(2-methylpropyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-22,40,67,94-tetra(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,73S,76S,79R,82S,88S,91S,94S)-28,43-bis(2-azanyl-2-oxidanylidene-ethyl)-64,76,88-tris[(2S)-butan-2-yl]-4,46,49,55-tetrakis(hydroxymethyl)-34-[(4-hydroxyphenyl)methyl]-31-(2-methylpropyl)-73-[(1R)-1-oxidanylethyl]-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontakis(oxidanylidene)-91-(phenylmethyl)-22,40,67,94-tetra(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(1R,4S,7S,13R,16S,22S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,64S,67S,73S,76S,79R,82S,88S,91S,94S)-28,43-bis(2-amino-2-keto-ethyl)-91-benzyl-34-(4-hydroxybenzyl)-73-[(1R)-1-hydroxyethyl]-31-isobutyl-22,40,67,94-tetraisopropyl-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaketo-4,46,49,55-tetramethylol-64,76,88-tris[(1S)-1-methylpropyl]-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C127H194N32O40S6/c1-18-62(14)98-120(192)132-44-90(169)135-80-52-201-200-51-79-103(175)131-43-89(168)134-69(34-35-93(172)173)104(176)141-77(49-162)111(183)146-83-55-204-202-53-81(145-112(184)78(50-163)143-113(80)185)115(187)144-76(48-161)110(182)142-75(47-160)109(181)139-74(42-88(129)167)108(180)152-96(60(10)11)123(195)149-82(114(186)137-71(40-67-30-32-68(165)33-31-67)106(178)136-70(38-57(4)5)105(177)138-73(41-87(128)166)102(174)130-45-92(171)151-97(61(12)13)126(198)158-36-24-28-85(158)118(190)147-79)54-203-205-56-84(117(189)154-99(63(15)19-2)125(197)157-101(65(17)164)121(193)133-46-91(170)150-94(58(6)7)124(196)155-98)148-119(191)86-29-25-37-159(86)127(199)100(64(16)20-3)156-107(179)72(39-66-26-22-21-23-27-66)140-122(194)95(59(8)9)153-116(83)188/h21-23,26-27,30-33,57-65,69-86,94-101,160-165H,18-20,24-25,28-29,34-56H2,1-17H3,(H2,128,166)(H2,129,167)(H,130,174)(H,131,175)(H,132,192)(H,133,193)(H,134,168)(H,135,169)(H,136,178)(H,137,186)(H,138,177)(H,139,181)(H,140,194)(H,141,176)(H,142,182)(H,143,185)(H,144,187)(H,145,184)(H,146,183)(H,147,190)(H,148,191)(H,149,195)(H,150,170)(H,151,171)(H,152,180)(H,153,188)(H,154,189)(H,155,196)(H,156,179)(H,157,197)(H,172,173)/t62-,63-,64-,65+,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,94-,95-,96-,97-,98-,99-,100-,101-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZOFNNZPAFULKCZ-QWMLJAQXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3000.2487910 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C127H194N32O40S6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 3001.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(C)C1C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)C)CC(=O)N)CC(C)C)CC8=CC=C(C=C8)O)C(C)C)CC(=O)N)CO)CO)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)C(C)CC)C(C)C)C(C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[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](CSSC[C@@H](C(=O)N1)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6=CC=CC=C6)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)C(C)C)CC(=O)N)CC(C)C)CC8=CC=C(C=C8)O)C(C)C)CC(=O)N)CO)CO)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O)[C@@H](C)CC)C(C)C)[C@@H](C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1250 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 2999.2454361 205 30 30 0 0 0 0 0 1 -1