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199 199 200 201 201 201 202 202 203 203 203 204 204 206 206 208 208 208 210 211 211 212 212 212 213 213 214 214 215 215 216 216 217 217 217 218 219 219 220 220 221 221 221 223 223 225 225 226 226 226 232 232 233 233 233 235 235 235 2 114 141 4 128 162 6 180 184 106 107 116 117 118 120 127 133 137 140 142 144 152 153 155 163 356 160 163 165 169 173 370 171 174 178 181 183 185 188 193 195 200 205 419 205 207 209 210 222 437 218 224 438 222 225 441 227 229 230 232 446 236 237 102 105 107 106 110 246 109 113 117 108 120 257 116 119 264 118 134 270 123 137 276 121 140 277 127 130 285 133 299 300 142 145 301 144 150 313 143 155 314 139 160 315 152 156 321 148 171 329 165 175 341 164 181 347 169 177 348 168 185 352 172 198 362 174 365 366 178 194 367 183 187 368 179 200 369 182 195 376 188 196 379 189 193 385 186 210 388 198 402 403 202 218 404 198 409 207 217 410 209 221 413 206 228 414 211 231 416 216 229 423 215 234 424 226 230 428 223 236 431 227 235 432 228 439 440 228 442 231 443 444 231 445 234 447 448 234 449 237 450 451 103 106 238 104 239 240 105 241 242 243 244 108 114 245 111 118 247 115 116 248 112 249 250 113 251 252 253 254 255 256 124 258 259 123 122 127 260 121 125 261 126 129 262 128 263 133 265 266 131 132 267 136 268 269 271 272 273 274 275 135 142 278 279 280 281 282 283 284 144 286 287 138 288 289 290 291 292 139 146 147 293 149 294 148 143 295 296 152 297 151 153 298 305 306 307 302 303 304 308 309 163 310 311 155 159 312 161 316 317 154 158 165 318 157 169 319 166 170 320 167 322 323 324 325 326 164 174 327 328 168 330 331 173 332 176 333 334 172 335 336 178 337 338 339 340 179 342 343 344 345 180 183 346 349 350 351 184 188 353 354 355 357 358 182 190 359 360 361 186 192 363 191 193 364 195 197 371 205 372 373 199 374 375 204 377 378 207 380 381 201 209 382 203 383 384 206 386 387 202 208 389 390 212 391 211 392 393 213 214 394 395 215 396 397 216 398 399 222 400 401 219 405 220 406 407 408 411 412 225 227 415 223 224 417 224 418 230 420 421 232 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5.5947 -0.2754 -0.3307 -1.7176 4.3191 3.5257 3.1525 0.1935 0.8795 0.1632 -0.6045 -1.1719 0.1686 -1.1667 2.057 6.1778 6.1044 5.2306 -2.7977 0.7347 -1.3927 -0.6162 -3.7447 0.462 -0.716 -1.0958 -0.2062 -0.6256 1.9992 -1.2405 -0.4157 1.5857 2.6102 -2.0398 -0.1385 -1.2472 -2.354 -0.443 -0.1917 -0.6202 0.0868 -0.5517 -0.8361 -1.0853 -1.7025 2.8713 -1.9589 -0.8033 3.3588 -1.2862 -1.4295 -0.4876 1.0099 1.6484 -0.2405 2.7253 3.4274 -1.3026 0.1525 0.2957 1.4743 0.8358 1.2632 1.941 0.032 -0.5754 -2.1403 -2.452 2.1941 1.2291 -1.5316 -2.6434 -3.0945 1.9675 1.2898 3.6303 -2.0237 1.9224 1.3763 5.805 2.8035 -1.9433 -1.9645 -4.2423 -4.6934 -2.2876 4.2505 4.1291 -1.575 1.081 0.0529 -2.2722 -2.9736 3.2375 4.3182 -2.2754 -2.7427 -1.7631 -1.9299 3.334 2.6563 -1.944 -0.7698 -2.4609 -5.862 2.4728 1.6126 -3.5417 4.0644 -1.4601 -0.6417 -3.0913 -2.7929 0.1387 1.0518 -1.4199 1.5986 0.6527 6 6 6 5 6 5 6 6 5 5 5 5 5 6 6 6 5 5 6 6 5 5 5 5 5 5 8 8 8 8 5 8 8 5 5 102 108 109 110 119 121 122 123 130 139 143 145 150 154 156 157 164 168 175 177 182 186 187 189 196 202 204 204 213 214 217 219 220 223 226 238 245 247 115 260 125 129 263 135 149 297 151 159 158 319 170 173 337 346 353 190 192 191 197 201 212 213 214 219 220 225 224 224 232 233 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 8310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 57 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 53 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 46 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C00000300000000000000000010000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C136H214N48O47S6/c1-10-62(7)104-129(228)172-73(38-60(3)4)117(216)164-68(28-30-90(137)189)106(205)67(18-12-32-148-133(140)141)108(207)175-83-55-233-234-56-84-124(223)165-69(19-13-33-149-134(142)143)109(208)154-47-96(195)161-75(40-92(139)191)110(209)155-48-95(194)160-74(39-65-24-26-66(188)27-25-65)118(217)176-82-54-232-236-58-86(178-120(219)78(43-102(203)204)171-122(221)81(53-187)173-119(218)77(42-101(201)202)170-115(214)71(21-15-35-151-136(146)147)166-114(213)70(167-123(83)222)20-14-34-150-135(144)145)131(230)183-36-16-22-88(183)126(225)158-46-94(193)159-64(9)107(206)174-85(125(224)182-105(63(8)11-2)130(229)177-84)57-235-237-59-87(132(231)184-37-17-23-89(184)127(226)168-72(116(215)181-104)29-31-91(138)190)179-128(227)103(61(5)6)180-99(198)45-152-93(192)44-153-111(210)76(41-100(199)200)169-121(220)80(52-186)163-98(197)49-156-112(211)79(51-185)162-97(196)50-157-113(82)212/h24-27,60-64,67-89,103-105,185-188H,10-23,28-59H2,1-9H3,(H2,137,189)(H2,138,190)(H2,139,191)(H,152,192)(H,153,210)(H,154,208)(H,155,209)(H,156,211)(H,157,212)(H,158,225)(H,159,193)(H,160,194)(H,161,195)(H,162,196)(H,163,197)(H,164,216)(H,165,223)(H,166,213)(H,167,222)(H,168,226)(H,169,220)(H,170,214)(H,171,221)(H,172,228)(H,173,218)(H,174,206)(H,175,207)(H,176,217)(H,177,229)(H,178,219)(H,179,227)(H,180,198)(H,181,215)(H,182,224)(H,199,200)(H,201,202)(H,203,204)(H4,140,141,148)(H4,142,143,149)(H4,144,145,150)(H4,146,147,151)/t62-,63-,64-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,103-,104-,105-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 JNDGHTRLEJZRLS-LLTYDBQKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -16.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3464.418877 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C136H214N48O47S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3465.83776 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 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)NCC(=O)NC(C(=O)NC(C(=O)NCC(=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)CCC(=O)N)C(C)C)CC(=O)O)CO)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 1.7.6 OEChem openeye.com 2012.02.08 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)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)CCC(=O)N)C(C)C)CC(=O)O)CO)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 3.396 Cactvs xemistry.com 2012.02.08 1680 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3463.415522 237 29 29 0 0 0 0 0 1 1001