50900298 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 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222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 9.2894 31.8862 8.3492 32.1665 26.4478 26.4129 16.0458 12.9024 25.423 29.3115 19.2529 11.7354 20.009 29.2548 22.4885 14.6851 14.4827 25.7172 16.1141 27.8438 17.7355 5.4051 9.7372 25.9495 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-6.8603 14.5371 -5.2568 15.5589 15.3815 14.5228 9.2518 8.1529 -5.8932 -5.0968 -2.7303 -1.7872 15.9029 16.5578 15.9748 -5.2412 -0.8691 -1.352 5.7233 5.6147 -0.5195 14.6563 13.4833 -5.2463 -0.0877 -0.7426 -5.5088 -6.0923 0.4771 1.0435 0.3743 -7.7883 5.874 14.4419 -5.1987 -7.1323 0.9035 1.47 0.8008 -6.4876 -7.2215 -6.7418 -6.7648 -6.7164 -5.8409 -0.3506 -9.3859 5.166 4.3953 -0.1447 -8.7037 -1.3116 -0.4506 -9.8305 13.0836 -4.1996 -0.5869 0.1906 0.8893 0.3709 0.7393 13.6378 14.2202 12.2134 -4.9985 -5.4096 -3.1928 2.9598 -1.2395 2.3397 -2.3437 9.5691 0.3371 4.7086 -0.7158 3.0829 2.339 1.6564 -5.5431 0.4526 10.4 10.7211 8.2115 1.45 -0.6722 -5.4946 -0.1476 5.682 5.6899 9.7429 9.4218 3.0417 3.071 -0.4644 -0.6253 -7.1916 0.689 1.424 -4.5896 -7.2223 -7.6499 -6.8844 -5.245 -5.6941 -6.4471 -6.3015 11.0977 11.4188 -9.5959 -8.1747 -8.466 15.051 -10.2268 0.7034 0.1537 -0.9274 0.7371 -10.7592 -10.2576 -6.1331 -5.5385 -8.9266 0.8699 -1.3818 5.8481 3.4043 1.0039 2.0931 10.1473 -9.6758 -10.1774 -10.6774 0.3331 0.7444 1.2699 1.6848 0.9124 -12.0202 1.3712 0.7675 -11.8492 -11.3476 -11.6212 5.052 2.6082 -11.8982 1.7896 2.5793 2.1983 -12.3002 -13.0204 5.5055 -12.238 -7.3252 -10.7658 -11.2674 -13.1814 -12.4613 -12.9232 -12.2182 2.4775 2.9709 2.2461 -13.8652 -14.5853 11.9125 10.845 3.5606 -12.4163 -12.8011 12.9366 -14.7464 -14.0262 -15.9388 -15.8523 -14.2113 8 8 5 6 6 5 6 5 6 5 6 6 8 8 6 5 8 8 8 8 8 5 8 5 6 5 6 6 5 5 6 5 5 5 8 8 5 5 5 6 8 8 6 5 8 8 5 56 56 84 88 90 91 96 99 102 106 108 114 115 115 117 120 122 122 127 129 133 135 138 141 142 143 151 152 153 155 157 159 161 176 178 178 181 183 186 190 191 192 193 199 202 203 205 125 127 218 225 226 101 234 107 243 109 255 264 122 125 128 124 127 129 133 138 140 145 140 148 303 304 316 158 162 168 171 165 172 189 191 192 188 360 198 370 202 203 206 207 208 208 213 0 Compound Canonicalized 5 2010.09.21 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 50 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 42 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 38 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C5800030600000000000005801F400001E04100800000D2CE5DE06BFCEF3C99200A80335F77C00828020B1222009D9A1BE6C988A76FEC299B394700866F613D8D807BFDFE28EA0000000000200004000000000040000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C134H206N36O41S6/c1-14-65(9)103-128(206)143-51-96(177)146-88-58-213-212-57-87-109(187)142-50-95(176)145-78(38-39-98(179)180)112(190)154-84(54-172)119(197)159-91-61-216-214-59-89(158-120(198)85(55-173)156-121(88)199)122(200)149-75(29-20-22-40-135)110(188)152-82(48-100(183)184)115(193)147-76(30-21-23-41-136)113(191)164-102(64(7)8)130(208)162-90(123(201)150-79(45-70-34-36-72(175)37-35-70)114(192)148-77(31-24-42-139-134(137)138)111(189)151-81(47-99(181)182)108(186)141-52-97(178)163-105(67(11)16-3)132(210)169-43-25-32-93(169)126(204)160-87)60-215-217-62-92(125(203)167-104(66(10)15-2)131(209)157-86(56-174)118(196)155-83(53-171)117(195)144-69(13)107(185)166-103)161-127(205)94-33-26-44-170(94)133(211)106(68(12)17-4)168-116(194)80(153-129(207)101(63(5)6)165-124(91)202)46-71-49-140-74-28-19-18-27-73(71)74/h18-19,27-28,34-37,49,63-69,75-94,101-106,140,171-175H,14-17,20-26,29-33,38-48,50-62,135-136H2,1-13H3,(H,141,186)(H,142,187)(H,143,206)(H,144,195)(H,145,176)(H,146,177)(H,147,193)(H,148,192)(H,149,200)(H,150,201)(H,151,189)(H,152,188)(H,153,207)(H,154,190)(H,155,196)(H,156,199)(H,157,209)(H,158,198)(H,159,197)(H,160,204)(H,161,205)(H,162,208)(H,163,178)(H,164,191)(H,165,202)(H,166,185)(H,167,203)(H,168,194)(H,179,180)(H,181,182)(H,183,184)(H4,137,138,139)/t65-,66-,67-,68-,69-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,101-,102-,103-,104-,105-,106-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 WOTBFLBLBDVVIA-RPJNLBNGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3168.349901 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C134H206N36O41S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3169.67604 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CO)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N8CCCC8C(=O)N3)C(C)CC)CC(=O)O)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)O)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC[C@H](C)[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CO)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC6=CNC7=CC=CC=C76)[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)N8CCC[C@H]8C(=O)N3)[C@@H](C)CC)CC(=O)O)CCCNC(=N)N)CC9=CC=C(C=C9)O)C(C)C)CCCCN)CC(=O)O)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 1350 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3167.346546 217 31 31 0 0 0 0 0 1 1000