16132999 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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92 92 93 93 93 95 95 95 97 97 97 98 98 98 100 100 100 101 101 101 102 102 102 103 104 104 104 105 105 105 106 106 107 107 107 108 108 109 109 109 111 111 111 112 113 113 114 114 114 116 116 117 117 118 119 119 119 120 120 121 121 121 122 122 122 124 124 125 125 126 126 126 127 127 127 128 128 128 129 129 129 130 130 130 131 131 131 132 133 133 134 134 135 135 136 136 136 137 138 139 139 140 140 141 141 144 144 144 145 145 145 146 146 147 147 148 148 148 149 149 149 151 151 151 153 153 153 154 154 154 155 155 155 156 156 156 159 159 159 161 161 161 164 164 165 165 165 167 167 167 168 168 168 170 170 170 171 171 172 172 172 173 173 173 174 174 174 175 176 176 176 177 177 177 178 178 179 179 180 180 180 181 182 182 183 183 183 184 184 185 185 188 188 188 189 189 191 191 192 192 193 193 193 194 194 194 195 195 195 196 196 196 199 199 199 200 200 200 201 201 202 202 203 204 204 206 206 206 208 208 208 210 210 210 211 211 212 212 212 213 213 213 215 215 3 108 4 113 136 144 6 146 183 89 94 96 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3 1 159 67 160 165 327 3 1 164 27 153 173 331 3 1 172 69 180 190 345 3 1 174 68 187 189 350 3 1 182 73 181 188 362 3 1 184 71 183 197 365 3 1 196 75 198 208 387 3 1 199 76 206 209 390 3 1 204 77 203 210 395 3 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 17.7972 18.9711 17.0738 20.6912 27.34 28.3191 22.9433 21.236 7.8787 11.7671 24.3537 18.2318 4.8782 15.4704 25.4519 17.8968 3.9778 26.2257 17.4164 17.7953 18.0753 13.5527 5.3229 23.2406 3.5892 19.1077 17.7309 20.0083 26.0093 8.6962 22.4753 18.5821 21.9986 24.4636 16.6964 28.5704 17.8794 29.7952 19.4115 31.6552 20.4714 28.7551 9.9364 31.2887 31.334 21.5476 9.8889 23.01 19.8036 6.5406 13.8177 24.1749 18.959 16.9253 5.0236 25.0293 18.9188 5.5833 19.2491 24.4851 17.2793 19.1976 12.2497 8.1291 23.39 21.7783 22.4053 26.7645 19.7923 2.4746 29.7326 5.5197 26.7994 21.9 20.6964 30.7851 29.7516 4.74 3.7904 29.216 31.3095 34.8654 20.9967 21.6474 22.4831 22.5433 10.6979 22.5549 22.0672 11.507 10.1979 11.1979 23.4473 20.4151 7.4745 8.5974 6.6688 23.9944 12.2063 24.2843 5.753 19.163 23.4321 6.7789 24.9929 23.8205 15.5029 18.4939 4.9472 19.0433 24.7551 5.8126 17.2311 18.9101 16.2008 5.3039 25.7424 24.4947 17.9106 24.7796 17.0603 25.7463 18.8967 26.374 26.0979 16.1794 17.0909 26.4513 26.4555 17.6754 18.9764 4.9769 27.3612 27.0852 5.1646 16.3245 25.2435 27.7168 17.9792 25.4218 15.5503 18.4504 19.0694 22.3601 4.18 26.3738 23.9475 20.0707 17.1525 13.8635 7.0791 6.2254 19.361 10.7381 19.3402 22.6622 23.5649 3.4146 20.7382 19.0191 6.2428 20.9141 25.4246 18.377 20.96 9.3562 10.1852 6.2994 19.5593 18.3835 22.1484 20.0597 17.6137 27.9428 22.8624 21.9153 20.2264 5.4631 10.123 19.0997 23.99 25.4636 29.3101 30.3116 22.3656 17.6531 28.9382 26.0514 28.7227 20.3612 9.2275 10.9562 18.3774 18.4081 27.0459 21.0649 30.6645 21.4663 30.671 27.6337 9.1653 10.894 27.9729 28.963 9.9986 31.6622 4.6834 20.0657 30.3244 29.8219 28.6282 32.2726 33.2638 30.8218 33.8742 20.4757 21.95 21.1434 22.5831 23.1023 23.1539 22.7181 10.3606 23.1423 11.817 12.0734 10.2627 9.5915 11.8044 11.1331 23.413 6.8651 6.1692 24.1357 23.4244 23.5727 23.9451 24.8033 24.6235 20.2999 6.0968 5.3046 19.6459 5.9962 6.1626 6.8471 7.3951 24.9586 25.6119 25.0272 13.6228 24.3839 15.3889 19.1035 18.0247 4.58 4.4477 5.3145 25.0573 24.8181 24.7617 16.8831 17.2621 18.3404 18.4893 4.7148 5.9077 17.4237 18.0893 25.3129 16.5331 25.4379 16.4875 4.4064 26.1535 25.7063 25.6339 17.7106 17.1099 16.4712 15.886 15.6332 16.4728 26.0116 26.8884 26.8926 26.891 26.8953 26.0185 17.5403 18.0977 18.2993 18.5103 27.7528 27.3056 4.8268 16.919 15.9003 28.3289 18.2486 25.6831 15.4386 22.2422 22.1447 3.6428 4.4426 5.1667 18.8596 26.4538 26.6153 23.3523 19.4513 16.8036 16.64 17.5015 24.2044 17.2507 6.9734 18.584 18.8547 10.8814 19.8359 19.0595 12.2947 22.0596 16.7981 21.2738 5.6393 5.9981 7.661 18.5865 22.8656 22.0605 21.0974 9.5905 10.7729 6.9029 6.5441 17.8879 18.6643 21.625 21.7043 22.6228 27.1914 19.5188 17.2131 17.1405 18.0143 19.1914 27.9894 2.3663 2 22.0985 20.6477 22.5076 21.7321 19.7715 19.805 4.8596 5.2184 19.4213 26.0789 29.4539 29.4905 30.9088 17.1208 21.746 22.9118 26.2223 25.4942 29.3097 29.0209 30.3021 8.7109 11.5114 22.0691 6.0733 17.9603 17.9794 18.856 18.8061 17.9295 17.9486 26.875 27.6032 27.2279 20.5465 21.5555 20.1147 31.1507 27.8046 27.0765 8.6102 11.4106 29.5587 31.4051 16.2436 32.2115 31.4745 20.0415 19.4462 20.09 29.0539 30.3671 30.0257 29.9908 28.4574 29.1855 31.7233 32.4603 33.8131 33.0761 4.2214 5.2936 9.3812 3.2719 29.8326 28.9639 33.3249 34.0619 30.9919 31.9294 35.2439 35.1014 9.033 -14.3453 9.7866 -14.0811 -5.9077 -5.5529 3.601 6.3514 -11.1536 -13.9787 0.6871 7.0267 -6.4358 -12.7159 -2.3582 3.392 -0.9178 -5.5017 2.1168 -10.4769 0.2427 11.7381 4.5091 -6.7158 2.5745 12.3722 -1.0758 -8.8892 -12.7659 8.9678 -6.3783 -2.8707 -11.6585 10.7678 -9.1402 -11.178 -7.8751 -8.6516 -5.9141 -3.379 -8.3431 7.1841 14.0997 2.2 4.7974 4.025 -11.6247 1.2547 6.6272 -7.6604 -13.7375 -1.6533 5.4289 -12.6507 -2.698 -4.6671 2.3795 2.4609 -10.5642 -7.1741 11.4131 -0.6574 10.1365 6.9825 -12.0243 -8.7319 10.6062 -10.8442 -3.6486 1.2488 -6.5878 8.688 7.846 -9.3633 -6.5612 -1.5066 3.5786 10.2346 8.786 11.1794 6.5293 -0.9562 4.9125 5.6342 4.2879 5.2578 -12.2124 2.195 3.1188 -11.6247 -10.6736 -10.6736 2.6463 5.7803 -9.1288 -10.4583 -9.7211 3.4833 -13.0803 2.0992 -9.3195 7.4523 0.2991 -10.7151 3.428 -0.6706 -14.1719 8.2546 -9.9118 6.4424 -0.315 -6.0797 -14.3758 4.4131 -13.3989 -4.4155 -0.4744 -2.6477 4.4438 -3.6528 4.9701 -3.3968 3.3962 0.3009 -1.409 4.4968 5.9696 -4.106 -2.6918 -11.9283 1.3642 -0.9584 0.1415 -1.5684 0.7717 10.5145 -5.6895 -0.7931 1.2901 -6.7188 11.2158 -11.2325 0.3514 -13.5879 0.9463 -6.2965 -12.8748 -9.9241 0.7274 10.7876 5.5947 4.0783 -1.6612 9.2742 -9.2411 -8.1812 -7.6618 1.5899 11.1056 11.3762 6.143 -9.3131 -11.9547 -1.839 12.0807 8.2165 10.1075 7.1414 -2.6586 -9.5322 -7.3234 -4.6297 -2.4851 -9.5636 -11.1548 12.3762 12.7602 7.6896 11.1056 -4.9095 9.8871 8.9614 -5.2324 -4.9467 -10.2675 -8.8492 -8.1362 9.7705 -10.1896 -5.601 11.5507 11.6585 -4.2179 -5.6318 9.6659 -7.509 -3.2426 -8.4434 0.2299 10.475 12.5488 12.6565 6.561 5.1299 13.1017 0.3626 9.2362 -7.5481 1.9353 5.6421 10.3704 -0.4295 -0.2968 5.6562 -1.0889 4.5764 6.1754 5.9954 3.676 4.3189 5.1505 5.8526 -12.7327 1.9965 -12.1616 -11.3725 -10.057 -10.5447 -10.5447 -10.057 2.0272 -9.0147 -10.0884 4.087 3.7273 1.515 1.5802 1.7599 2.6181 6.9989 -8.8036 -8.8913 7.8411 -7.9571 -10.7833 -11.3313 -10.6468 2.809 3.3937 4.0471 -14.326 -0.9294 -14.7813 8.3675 7.8492 -9.4123 -10.2791 -10.4114 0.2264 -0.9318 -1.4532 -14.8888 -13.7565 5.4696 4.8685 -4.2223 -4.2746 4.06 5.0374 -3.969 5.2964 -2.859 -12.2117 -2.7564 0.8804 -1.8897 -4.5294 5.9506 6.5893 5.9886 5.043 4.2034 3.9506 -4.5431 -4.5457 -3.1315 -3.6689 -2.2547 -2.2521 -11.3232 -12.3823 2.3552 1.773 0.6222 -2.1479 1.2916 10.6905 10.0623 -0.892 1.8486 -7.2811 11.8256 -14.1966 -13.0066 0.6369 1.508 2.92 -10.0818 -5.6817 -6.8676 -12.701 -9.8962 1.2399 0.3785 0.2149 -6.6213 12.0325 6.2056 -0.7463 -1.3033 9.8774 -8.8687 -8.6883 10.7549 -8.0357 2.0709 11.4179 6.285 5.5733 7.3891 -1.2555 -12.3551 -8.1799 12.6852 10.2829 10.3049 6.9993 7.711 -9.9046 -10.085 -6.991 -7.756 11.1868 -11.2938 -4.3268 -2.0119 -2.8857 -2.9584 -3.8011 -10.1819 0.6383 1.6478 11.7839 13.2151 12.5594 12.9685 13.1816 12.3054 7.8316 7.1199 -5.4396 9.0377 -4.6293 -5.8256 -5.1131 -1.186 -10.2449 -9.974 10.3664 10.0423 -10.389 -9.6461 -6.833 11.2079 11.3825 -5.9098 8.9671 -5.2031 -6.0797 -6.0606 -3.7701 -3.7891 -4.6658 9.07 9.3942 8.294 -7.169 -9.8788 -6.7757 -0.1629 11.0709 10.7467 12.8248 12.9993 4.9577 -1.5077 -8.7167 0.65 0.9535 -6.9286 -7.5724 -8.1677 -11.5661 3.5039 6.2276 5.0455 9.7744 10.0986 -0.7169 -1.0204 -0.0094 0.2941 10.5745 10.5137 14.3758 9.1259 11.1146 11.7458 -1.3764 -1.6798 7.0618 6.538 -1.4473 -0.3829 3 3 3 3 3 3 3 3 3 3 8 8 3 8 8 3 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 3 3 8 8 3 3 8 8 3 83 87 88 93 95 97 102 106 107 114 117 117 120 124 125 131 133 134 135 139 140 141 147 148 151 153 154 156 159 164 172 174 179 179 182 184 191 192 196 199 201 202 204 84 90 89 100 96 104 108 111 113 119 124 125 122 133 134 143 138 138 145 19 146 136 144 155 161 169 167 171 165 27 180 189 191 192 188 183 201 202 208 206 205 205 210 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 48 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 41 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 37 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C133H209N37O39S6/c1-16-66(11)102-131(208)169-44-26-33-91(169)124(201)159-85-56-210-211-57-86-119(196)156-84(55-172)118(195)157-87-58-212-215-61-90(158-117(194)83(54-171)155-111(188)77(39-40-98(181)182)145-95(178)52-143-108(85)185)123(200)164-100(64(7)8)127(204)154-80(47-71-28-19-18-20-29-71)116(193)166-103(67(12)17-2)132(209)170-45-27-34-92(170)125(202)160-88(121(198)150-78(46-62(3)4)115(192)167-104(69(14)173)130(207)168-105(70(15)174)129(206)165-99(63(5)6)126(203)144-68(13)106(183)141-51-96(179)146-86)59-213-214-60-89(161-128(205)101(65(9)10)163-112(189)75(31-22-24-42-135)147-114(191)82(50-94(137)177)153-109(186)74(149-120(87)197)30-21-23-41-134)122(199)151-79(48-72-35-37-73(175)38-36-72)113(190)148-76(32-25-43-140-133(138)139)110(187)152-81(49-93(136)176)107(184)142-53-97(180)162-102/h18-20,28-29,35-38,62-70,74-92,99-105,171-175H,16-17,21-27,30-34,39-61,134-135H2,1-15H3,(H2,136,176)(H2,137,177)(H,141,183)(H,142,184)(H,143,185)(H,144,203)(H,145,178)(H,146,179)(H,147,191)(H,148,190)(H,149,197)(H,150,198)(H,151,199)(H,152,187)(H,153,186)(H,154,204)(H,155,188)(H,156,196)(H,157,195)(H,158,194)(H,159,201)(H,160,202)(H,161,205)(H,162,180)(H,163,189)(H,164,200)(H,165,206)(H,166,193)(H,167,192)(H,168,207)(H,181,182)(H4,138,139,140) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 KERWJIKEFRTRJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -7.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3141.386621 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C133H209N37O39S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3142.69706 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)C)C(C)C)C(C)O)C(C)O)CC(C)C)C(C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CO SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N4)C)C(C)C)C(C)O)C(C)O)CC(C)C)C(C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CO 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 3140.383266 215 31 0 31 0 0 0 0 1 1001