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6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 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 18 19 20 21 21 22 23 24 25 26 26 27 28 29 30 31 32 33 34 35 36 37 37 38 39 40 41 42 42 43 44 44 45 46 46 47 48 49 50 50 51 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 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445 233 446 447 233 448 237 450 451 237 452 239 453 454 101 104 240 102 241 242 103 243 244 245 246 106 112 247 108 115 248 109 249 250 110 252 253 254 255 113 116 256 257 258 123 260 261 118 121 126 262 125 263 120 122 264 124 127 265 129 130 267 132 133 135 269 270 271 272 274 275 276 134 141 278 280 281 282 279 283 284 144 285 286 142 288 143 289 137 290 291 292 293 294 138 150 151 295 148 296 149 145 297 298 146 299 146 300 153 301 302 154 155 303 165 305 306 307 308 309 310 311 312 313 314 156 161 315 164 319 320 157 160 169 321 159 171 322 167 172 323 170 325 326 327 328 329 166 168 330 331 176 333 334 174 335 178 336 337 179 338 175 339 340 341 342 343 181 344 345 347 348 183 187 350 352 353 354 186 189 356 357 358 184 360 361 192 362 188 363 364 194 366 193 196 368 197 199 374 207 375 376 201 378 379 206 380 381 208 383 384 203 211 385 204 386 387 209 390 391 205 210 392 393 213 394 395 214 396 215 216 397 398 217 399 400 218 401 402 224 403 404 220 407 221 408 410 411 413 414 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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 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6.7242 8.1714 9.6608 9.9825 8.1483 9.2496 5.2569 8.1723 8.44 9.112 8.144 9.0937 8.6166 9.8729 10.3772 12.1943 6.9244 6.6174 10.2525 8.9816 8.1975 8.1855 7.9304 7.9735 8.4506 9.4148 9.7921 8.7888 9.5729 5.3048 10.1305 9.6534 9.8582 9.4388 10.3119 10.828 5.8263 5.0927 12.1336 11.6626 11.3333 8.5639 5.4626 11.1274 11.5469 6.3736 8.966 9.5466 11.1655 10.7172 6.1073 9.1326 11.5937 8.8243 9.9153 10.2673 10.1764 9.4314 7.5327 5.5216 10.4366 7.0377 6.6592 8.9742 7.4628 6.2167 5.571 5.7264 6.0353 9.4295 9.8489 6.2508 6.4764 3.0643 10.9801 11.919 11.2762 5.5969 11.2358 12.6755 11.9802 12.0933 4.3675 13.2413 12.6762 11.3481 10.674 10.1658 1.7182 2.6208 -1.3328 -1.3606 -0.5688 -0.0426 1.4674 0.116 -2.5536 -0.8644 1.4168 -0.3117 1.2709 -1.9136 -0.7478 1.0371 3.1959 4.9989 0.7271 5.4431 -3.125 -1.585 -3.0727 0.4856 3.3403 -2.1894 -1.1703 3.4665 -2.4039 -1.2007 -3.0714 0.0848 1.5585 -0.3443 -0.7801 -1.558 -1.7376 -2.5368 -2.4165 4.5119 0.1166 -2.5362 -1.8914 -5.6424 -0.817 -2.9219 -2.3317 2.7193 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4.2289 3.4644 4.4581 1.0555 1.1109 4.6026 5.4734 5.3714 -1.8031 -0.7896 -0.924 1.5761 2.3365 -1.3977 4.8448 5.5947 -1.7176 -0.2754 -0.3307 4.3191 3.5257 3.1525 -0.6045 -1.1719 0.1935 0.8795 0.1632 -1.1667 0.1686 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 -2.0398 -0.4157 1.5857 2.6102 -0.1385 -2.354 -1.2472 -0.443 -0.1917 -0.6202 -0.8361 0.0868 -0.5517 -1.0853 -1.7025 2.8713 -1.9589 -0.8033 3.3588 -1.2862 -1.4295 -0.4876 -0.2405 1.0099 1.6484 2.7253 3.4274 0.1525 0.2957 -1.3026 1.4743 0.8358 1.2632 1.941 0.032 -0.5754 -2.1403 -2.452 2.1941 1.2291 -2.6434 -3.0945 -1.5316 1.9675 1.2898 -2.0237 1.9224 1.3763 3.6303 5.805 -1.9433 2.8035 -4.2423 -4.6934 -1.9645 -2.2876 4.2505 4.1291 1.081 -1.575 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 6 5 6 8 8 5 8 8 5 8 8 5 5 5 6 6 6 5 5 6 6 5 5 5 5 5 5 8 8 8 8 5 8 8 5 5 100 106 107 111 117 118 120 121 123 123 128 132 133 138 142 143 145 147 152 157 158 159 166 168 177 180 184 188 190 191 198 205 206 206 215 216 219 220 221 226 229 240 247 248 113 262 263 122 127 132 133 134 142 143 148 146 146 301 154 161 160 322 172 174 338 350 356 192 194 193 199 203 214 215 216 220 221 227 225 225 234 235 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 8330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 56 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 52 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 45 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D2CE5D806B30E83C00200A802A1D23800020000A020000988818E08888A763E8AD93394700026F613989807BFCBE0AE20000000000000004000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C140H215N47O46S6/c1-10-66(7)108-133(230)175-77(41-64(3)4)120(217)167-73(33-34-95(141)192)110(207)72(23-15-35-151-137(143)144)112(209)178-88-59-235-236-60-89-128(225)168-74(24-16-36-152-138(145)146)113(210)157-51-100(197)164-80(44-96(142)193)114(211)158-52-99(196)163-78(43-70-29-31-71(191)32-30-70)121(218)179-87-58-234-238-62-91(181-123(220)83(47-106(205)206)173-126(223)86(57-190)176-122(219)82(46-105(203)204)172-119(216)76(26-18-38-154-140(149)150)169-118(215)75(170-127(88)224)25-17-37-153-139(147)148)135(232)186-39-19-27-93(186)130(227)161-50-98(195)162-68(9)111(208)177-90(129(226)185-109(67(8)11-2)134(231)180-89)61-237-239-63-92(136(233)187-40-20-28-94(187)131(228)174-79(124(221)184-108)42-69-21-13-12-14-22-69)182-132(229)107(65(5)6)183-103(200)49-155-97(194)48-156-115(212)81(45-104(201)202)171-125(222)85(56-189)166-102(199)53-159-116(213)84(55-188)165-101(198)54-160-117(87)214/h12-14,21-22,29-32,64-68,72-94,107-109,188-191H,10-11,15-20,23-28,33-63H2,1-9H3,(H2,141,192)(H2,142,193)(H,155,194)(H,156,212)(H,157,210)(H,158,211)(H,159,213)(H,160,214)(H,161,227)(H,162,195)(H,163,196)(H,164,197)(H,165,198)(H,166,199)(H,167,217)(H,168,225)(H,169,215)(H,170,224)(H,171,222)(H,172,216)(H,173,223)(H,174,228)(H,175,230)(H,176,219)(H,177,208)(H,178,209)(H,179,218)(H,180,231)(H,181,220)(H,182,229)(H,183,200)(H,184,221)(H,185,226)(H,201,202)(H,203,204)(H,205,206)(H4,143,144,151)(H4,145,146,152)(H4,147,148,153)(H4,149,150,154)/t66-,67-,68-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,107-,108-,109-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 BHZOOFGELREYLN-WYHLDEAWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -13.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3483.428713 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C140H215N47O46S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3484.8824 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)CC7=CC=CC=C7)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)CC8=CC=C(C=C8)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)CC7=CC=CC=C7)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)CC8=CC=C(C=C8)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 1640 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3482.425359 239 29 29 0 0 0 0 0 1 1001