53468170 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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136 139 264 1 1 135 61 144 132 278 2 1 145 64 153 142 286 2 1 146 65 156 143 289 2 1 147 60 152 155 290 1 1 148 63 149 160 291 1 1 150 68 158 151 297 2 1 152 25 147 165 298 1 1 154 66 163 161 302 2 1 162 67 169 164 311 2 1 171 72 174 170 326 2 1 173 70 175 176 330 1 1 174 36 171 179 331 1 1 178 75 177 186 341 1 1 180 74 184 183 345 2 1 184 38 180 190 350 1 1 188 76 191 192 354 1 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 9.4117 13.9151 9.4075 13.3214 9.7157 10.6953 10.11 9.3452 11.442 13.2108 9.271 8.7712 6.8591 13.4943 10.9755 9.912 10.5641 9.0369 12.9117 7.8687 13.4803 7.2256 11.8398 9.7336 14.1022 15.4421 13.1706 15.3558 8.5882 12.6014 9.048 8.5706 10.1661 8.2573 16.5796 18.7486 5.7654 7.377 15.475 9.0203 10.7537 2.9975 3.1207 12.6311 16.3312 10.2794 11.4298 9.8466 12.4107 8.8756 10.793 10.8994 9.5456 12.5242 7.6428 11.5912 13.1302 10.3768 11.3269 12.4545 14.045 8.5447 8.6849 11.8184 9.9235 12.2096 9.5929 15.3089 15.148 6.5605 11.3148 17.1962 13.6518 7.4087 9.368 11.831 15.1319 15.6986 13.6127 14.2185 10.1234 9.0893 9.4153 10.4857 12.2388 13.0479 12.7388 11.7388 10.4445 10.6164 9.9785 10.1476 11.2561 12.3338 11.0785 10.6781 9.7295 8.2325 7.2714 12.4685 7.3608 10.8899 8.3741 8.8059 13.3297 10.2093 11.6775 11.6461 9.692 9.6287 10.6205 7.811 8.6761 8.0121 12.5065 10.9718 11.5609 14.2005 13.3201 10.7212 10.7225 12.614 10.5462 12.483 11.1506 9.4812 12.5214 10.7647 11.635 7.7405 10.0369 12.5313 12.6089 9.4363 13.3703 13.5151 10.8906 8.5015 12.498 11.8127 8.0968 11.4985 10.2151 13.7627 11.663 10.0634 12.3913 9.4606 9.4239 14.7152 14.5048 13.1689 11.8631 12.0935 12.3093 9.3997 7.71 13.7214 14.7555 9.5172 11.9625 9.6867 12.6129 9.7974 13.0133 12.1326 11.1147 7.5093 8.7463 16.3026 17.0843 12.6521 6.1131 18.055 5.1156 6.4291 11.0113 10.3477 18.3319 7.7247 4.5553 16.3915 8.7044 7.061 14.1321 10.9414 16.5033 12.8247 3.5578 6.0814 13.19 13.2248 14.1788 12.5663 15.5494 14.6185 2 9.6641 8.8842 8.5005 8.8196 9.5763 10.6243 11.0925 11.5512 13.3579 13.6143 13.3453 12.674 11.8036 11.1324 10.6385 9.6587 9.6872 11.2817 9.4016 10.0585 9.3524 9.0211 7.0978 6.662 12.985 13.0885 6.7409 7.2923 10.5718 10.3106 8.1861 8.9435 8.8864 10.7241 13.8636 10.8729 9.6617 9.9187 10.757 11.6996 12.2971 11.6554 10.2728 8.0613 8.5956 9.2908 8.3892 7.52 7.635 13.8956 14.7403 14.5053 13.9401 13.3142 12.7001 10.7857 12.854 8.9808 10.5395 10.8954 11.0772 13.1437 7.0232 11.6625 10.3139 13.7481 11.6767 10.193 11.3814 12.2008 11.8886 7.312 8.343 10.6172 9.9226 13.1806 10.1425 8.8533 10.0445 11.4703 13.8661 14.1178 13.4764 10.397 9.9752 11.8907 13.1589 13.7963 12.0742 13.0462 14.5456 9.2164 13.2309 8.7706 8.2476 9.0834 8.7212 8.9465 10.037 15.5598 13.6511 12.1875 12.4398 12.1572 12.6373 8.8544 9.0144 9.509 7.0911 7.5141 13.1188 13.7602 12.7039 9.2872 13.0968 13.0787 9.047 12.4008 12.9168 13.6257 15.0609 11.6488 11.6668 8.1263 8.64 14.1987 15.7635 14.7758 17.6966 12.0744 12.7735 6.1544 5.8062 18.6568 11.903 10.8508 4.5496 5.2664 17.7644 7.9876 13.9739 11.5566 11.3966 9.89 17.7362 18.5037 18.9277 6.892 5.1213 4.4044 7.8202 9.1721 7.6684 19.3504 17.098 16.7792 13.3094 11.7303 5.9569 5.474 6.2058 13.4164 15.4539 15.4296 15.1676 6.9656 13.9104 14.2713 14.7918 14.0863 13.051 12.1797 12.0817 14.5866 14.0055 14.5492 1.9559 1.3816 2.0441 0.38 -0.6369 0.559 -1.4416 3.4741 3.6749 -1.9064 -1.4752 3.0205 1.7354 -6.3044 -0.8109 -3.5761 0.9045 -2.0538 -7.262 3.0334 2.8574 -6.3851 -0.9458 0.0267 0.047 -1.9001 2.7489 -0.397 -3.7663 -0.7948 -5.2113 1.4525 -1.4633 2.2004 2.722 -2.2158 3.0733 -2.738 -0.6738 5.3168 7.415 0.0339 6.8677 7.1586 5.1342 3.4065 3.599 3.6338 -0.8945 1.9946 -0.5801 1.0932 -4.8717 -1.0442 2.0637 -0.1379 0.5705 -2.3132 -5.703 4.3204 1.9495 -1.0115 0.0401 -4.2731 0.8792 0.3287 -0.8003 1.6654 -0.4355 1.2449 -1.6653 -6.9309 2.7257 -3.5122 -0.1598 -3.1353 4.7695 5.1709 5.4321 -2.2356 2.0214 -1.4037 4.2919 -0.8065 -1.1908 -2.2447 -1.9782 1.4068 1.9946 2.9457 2.9457 -0.964 -1.0141 -0.7013 -1.8974 2.038 1.255 2.0611 -2.7451 -0.4446 -4.1443 -4.5308 0.9237 -5.5628 3.0432 -5.7782 -0.8279 1.432 -3.6284 -2.7094 3.6975 -5.3973 -0.2965 -5.6815 -3.2695 -1.8194 -0.2197 0.7487 -1.0538 4.6879 0.9403 2.4319 2.0458 -6.6763 3.4708 2.0076 5.0749 -1.0429 0.0292 0.3914 5.2929 -7.0854 -1.3472 2.8682 -5.4602 6.067 0.2026 -4.9713 0.2796 6.285 -0.1715 0.2138 6.672 -0.4439 -0.9601 1.8724 -5.8911 -0.8894 1.7773 -0.1275 0.9127 0.7374 -2.4699 -3.4178 -0.7562 -1.8692 -0.5718 -0.2867 2.5254 1.43 -2.3581 -6.0111 1.0826 -0.694 1.3975 -1.4263 1.5383 -1.744 -2.3035 -2.5324 2.4097 1.7375 -1.7771 -1.1535 -3.1579 3.62 -1.3941 3.5488 4.5687 4.6236 5.3717 -2.3549 5.7182 4.3771 0.434 5.919 6.4663 -2.2582 6.1763 1.4277 5.3202 4.3059 6.2655 6.2512 4.4037 6.4003 7.0329 3.0102 3.3754 5.063 -1.5218 -0.6057 -1.385 -2.4168 -2.8435 -2.5825 -1.8509 0.9072 1.4577 2.2468 3.0746 3.5623 3.5623 3.0746 -1.6337 -1.5161 -2.3126 2.6469 -1.0117 -2.7672 -0.9367 -3.8271 -3.9356 -4.6449 1.3268 0.9296 -5.5553 -6.179 3.5754 2.8223 -6.369 -6.0234 -0.2132 -1.6604 1.7471 2.6832 -3.3377 -4.176 -3.919 -3.329 -2.6873 -2.0898 -6.4572 -1.739 -2.4342 -1.8999 0.2724 0.1574 -0.7119 0.4004 0.6354 1.4802 2.4379 3.0519 2.426 -7.2931 2.8991 -0.3938 2.6275 -1.6079 -0.4272 0.5962 -2.3359 -6.3189 0.1998 4.3708 0.4864 5.053 -7.6511 -7.339 -6.5196 -0.8991 -1.4935 3.0865 3.4775 6.3069 2.5236 0.4135 0.3231 -1.6147 -5.3435 0.4251 0.8984 6.6601 -7.8788 7.2871 -6.0317 -6.5102 -1.3535 -0.145 -4.6387 1.8496 -0.2598 1.409 0.7683 1.1861 3.3909 1.1329 0.6453 -2.565 -1.1459 -2.3976 -1.6415 -1.3195 -0.8696 2.8204 2.0396 2.1265 1.467 0.8418 -2.5037 -2.9769 -0.8096 1.8716 -1.814 -1.0172 1.5388 -1.6475 -2.3564 -1.8405 -1.097 -1.9158 -2.7126 1.7362 1.1267 0.2154 -7.0053 -7.4267 -1.7431 -3.3831 -3.7659 2.2572 3.0813 -1.5432 -3.7084 -3.9234 3.2959 2.9474 0.0883 2.9328 -3.6651 4.3286 5.1094 6.0879 -2.5267 -2.9507 -2.1832 5.5476 4.63 4.9785 4.3057 4.5827 6.5907 -0.8229 1.2524 1.9829 5.7069 4.8203 6.8729 6.1411 5.6582 6.8283 -2.7654 -1.6918 1.7013 7.8788 -0.8599 5.7873 6.4928 7.0134 7.4195 7.5176 6.6463 4.7908 3.2829 2.7593 5.6815 5.0189 4.4446 8 8 6 6 5 5 5 6 5 8 8 6 8 8 5 5 8 5 6 8 8 5 8 5 6 6 5 5 6 5 5 6 5 6 5 6 5 5 57 57 81 85 90 95 97 98 100 108 108 111 117 117 121 123 124 126 127 128 133 135 137 145 146 147 148 150 152 154 162 171 173 174 178 180 184 188 122 124 198 205 92 102 104 219 105 117 122 240 124 128 16 131 133 262 264 137 140 144 140 153 289 290 291 297 25 163 169 326 175 36 341 345 38 191 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 46 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00700000000000000000000000000162C58B0030000000000000005801F000001E04100800000D3CE5DE06BFC8F3C99600A80335F77C00828020B1022009D9A1B864988A70FEC0D9B194600866B602D8C807BD9FC28E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxo-ethyl)-22-(3-guanidinopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-isobutyl-4,31,82-triisopropyl-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[(1<I>R</I>,4<I>S</I>,7<I>S</I>,13<I>S</I>,19<I>S</I>,22<I>S</I>,25<I>S</I>,28<I>R</I>,31<I>S</I>,34<I>S</I>,40<I>S</I>,43<I>S</I>,46<I>R</I>,49<I>S</I>,52<I>R</I>,58<I>S</I>,64<I>S</I>,67<I>S</I>,70<I>R</I>,73<I>S</I>,82<I>S</I>,85<I>R</I>,88<I>S</I>,91<I>S</I>)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1<I>R</I>)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1<I>H</I>-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2<I>a</I>,3<I>a</I>,6<I>a</I>,7<I>a</I>,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.4<SUP>28,70</SUP>.4<SUP>46,85</SUP>.0<SUP>7,11</SUP>.0<SUP>34,38</SUP>.0<SUP>58,62</SUP>]octahectan-91-yl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-oxoethyl)-22-(3-carbamimidamidopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaoxo-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-azanyl-2-oxidanylidene-ethyl)-22-(3-carbamimidamidopropyl)-43,49-bis(hydroxymethyl)-40-(1H-indol-3-ylmethyl)-13-(2-methylpropyl)-25,64,73,88-tetrakis[(1R)-1-oxidanylethyl]-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosakis(oxidanylidene)-4,31,82-tri(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,52R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-amino-2-keto-ethyl)-22-(3-guanidinopropyl)-25,64,73,88-tetrakis[(1R)-1-hydroxyethyl]-40-(1H-indol-3-ylmethyl)-13-isobutyl-4,31,82-triisopropyl-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacosaketo-43,49-dimethylol-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propionic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C117H179N35O39S6/c1-50(2)32-65-114(188)150-29-18-24-76(150)106(180)145-87(52(5)6)109(183)139-69-44-192-193-45-70-100(174)136-68(43-154)99(173)138-71-46-194-196-48-73(142-113(187)91(56(11)157)147-96(170)62(26-27-85(166)191-13)129-81(162)39-126-94(69)168)103(177)144-86(51(3)4)108(182)128-37-80(161)124-38-84(165)143-89(54(9)155)111(185)141-72(101(175)134-64(35-79(119)160)97(171)149-92(57(12)158)116(190)152-31-17-23-75(152)105(179)127-41-83(164)131-70)47-195-197-49-74(104(178)148-90(55(10)156)112(186)132-61(22-16-28-122-117(120)121)95(169)133-63(34-78(118)159)93(167)125-40-82(163)130-65)140-110(184)88(53(7)8)146-107(181)77-25-19-30-151(77)115(189)66(135-98(172)67(42-153)137-102(71)176)33-58-36-123-60-21-15-14-20-59(58)60/h14-15,20-21,36,50-57,61-77,86-92,123,153-158H,16-19,22-35,37-49H2,1-13H3,(H2,118,159)(H2,119,160)(H,124,161)(H,125,167)(H,126,168)(H,127,179)(H,128,182)(H,129,162)(H,130,163)(H,131,164)(H,132,186)(H,133,169)(H,134,175)(H,135,172)(H,136,174)(H,137,176)(H,138,173)(H,139,183)(H,140,184)(H,141,185)(H,142,187)(H,143,165)(H,144,177)(H,145,180)(H,146,181)(H,147,170)(H,148,178)(H,149,171)(H4,120,121,122)/t54-,55-,56-,57-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,86+,87+,88+,89+,90+,91+,92+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UANYSHFLEQDUSS-PFCGUHOFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -8.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2891.1457229 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C117H179N35O39S6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2892.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O)CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)NCC(=O)N4)C(C)O)CC(=O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)OC)C(C)O)CO)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]([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)NCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)OC)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)CO)NC(=O)CNC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@@H](C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1280 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2890.1423681 197 28 28 0 0 0 0 0 1 -1