44592647 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 98 100 100 100 101 101 101 102 102 102 103 104 104 104 105 105 105 106 106 107 107 107 108 108 109 109 109 111 111 111 112 113 113 114 114 114 116 116 117 117 118 119 119 119 120 120 121 121 121 122 122 122 124 124 125 125 126 126 126 127 127 127 128 128 128 129 129 129 130 130 130 131 131 131 132 133 133 134 134 135 135 136 136 136 137 138 139 139 140 140 141 141 144 144 144 145 145 145 146 146 147 147 148 148 148 149 149 149 151 151 151 153 153 153 154 154 154 155 155 155 156 156 156 159 159 159 161 161 161 164 164 165 165 165 167 167 167 168 168 168 170 170 170 171 171 172 172 172 173 173 173 174 174 174 175 175 175 176 176 176 177 178 178 179 179 180 180 180 181 182 182 183 183 183 184 184 185 185 188 188 188 189 189 191 191 192 192 193 193 193 194 194 194 195 195 195 196 196 196 199 199 199 200 200 200 201 201 202 202 203 204 204 206 206 206 208 208 208 210 210 210 211 211 212 212 212 213 213 213 215 215 3 108 4 113 136 144 6 146 183 89 94 96 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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 9.3858 31.9826 8.4455 32.2628 26.5441 26.5092 16.1421 12.9987 25.5193 29.4078 19.3492 11.8318 20.1053 29.3511 22.5848 14.7814 14.579 25.8135 16.2104 27.9402 17.8318 5.5014 9.8335 26.0458 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12.8304 12.0051 12.3015 23.7349 24.6104 22.5914 24.5619 23.0711 23.8051 28.9301 29.8458 15.8918 16.5115 18.4905 21.1618 12.9157 6.9893 7.8207 19.5781 16.5218 27.5641 5.773 32.8258 31.69 13.7322 13.188 11.4994 27.8933 26.109 27.233 32.9419 27.8996 18.0056 17.6524 16.8498 26.2538 6.3642 8.7273 18.9296 19.4627 6.3549 26.6298 27.0412 6.0077 26.9361 16.2239 7.7269 9.3085 8.579 7.8169 19.5941 31.2932 27.0736 7.4575 6.8797 6.1334 7.2022 7.9318 27.8359 27.4245 26.5604 25.8083 8.8286 31.6206 22.7079 21.1749 20.9075 20.0724 22.0225 30.6202 11.3375 12.3836 6.8089 7.3023 6.0558 6.5049 8.0678 8.4954 7.7232 6.9937 23.9116 11.341 25.9697 27.1305 27.0183 19.448 29.5566 29.043 11.4536 12.0731 31.7768 31.246 28.3394 4.9358 5.3957 24.9173 5.9233 24.1407 23.6792 22.9337 23.0044 22.128 22.1548 10.4876 9.8682 13.0028 26.3323 28.5333 25.1369 22.0019 10.1076 10.727 3.3378 3.7976 16.259 23.6156 25.7866 21.0557 21.3973 26.3533 25.5538 25.1938 31.9496 18.2124 16.8206 17.1925 9.1415 8.5221 23.0784 22.7368 21.798 22.1396 4.2212 4.338 2 5.618 8.16 9.1625 23.8207 23.4791 15.2536 16.3267 23.6504 22.5801 -1.9366 4.1712 -1.4814 2.4537 -6.3954 -7.4363 -5.1522 -4.3784 13.7345 10.9093 -5.5932 -1.4059 15.1302 6.9971 -5.6966 -0.2881 14.2814 -5.4611 0.8302 4.094 0.5153 1.2642 11.3251 -2.247 13.2134 -4.2149 1.478 1.6063 -3.0106 6.7391 -1.6234 0.9954 0.4617 -8.8128 4.7261 -7.1311 3.2101 -7.8825 1.147 -11.2808 0.9722 -11.7868 4.8193 -12.6563 -12.4152 -3.9559 11.9682 -4.4907 -3.1014 13.9277 8.8846 -4.6999 -1.9278 5.5933 13.8368 -4.5812 -0.9473 11.7104 2.7384 -3.2889 -2.1796 -0.274 2.9984 7.8919 -0.7486 -0.2332 -6.8053 -4.3226 0.0847 14.8703 -8.4608 10.7148 -10.1314 -0.1539 0.1249 -11.0319 -11.6204 11.4125 12.4366 -12.3193 -13.8811 -15.5866 -3.7062 -2.7352 -3.114 -2.3783 11.3804 -4.3484 -4.17 11.9682 12.9192 12.9192 -5.3426 -3.4213 13.4932 12.8361 14.4915 -5.9328 10.214 -5.7466 14.9405 -2.7471 -4.5968 15.0409 -6.927 -4.6665 7.4162 -2.3586 15.9388 -2.3212 -5.644 14.1315 5.8355 -1.5675 6.5135 14.101 -6.596 -4.6968 -0.7459 -4.6572 0.2507 -5.636 -1.2405 -6.8068 -7.3372 0.6772 0.8208 -6.3029 -6.6147 4.6566 -0.6883 13.3437 -7.7588 -8.2891 12.6306 -0.9938 -4.4689 -8.5 0.3115 -4.3204 -0.4742 3.7046 -0.4638 0.7141 13.6047 -5.3564 -1.016 1.7593 1.2435 1.2623 9.3194 10.5999 -0.1192 4.7025 2.2429 -1.244 -2.263 13.8961 -5.3741 -3.8228 10.1259 0.7683 -2.7051 0.8728 -6.0912 6.3436 5.4748 10.0171 0.0004 3.2427 -1.0204 0.1336 1.7619 -5.839 -5.8461 -7.0533 -0.5156 10.8236 5.3109 1.107 -8.0902 -9.2057 -8.4777 -9.5185 -0.3172 3.7263 -7.2268 -10.1393 -6.1521 0.147 6.0833 4.3747 1.7921 2.0804 -10.2957 0.0674 -10.3808 -0.0256 -11.46 -11.2293 5.9194 4.2108 -10.8504 -11.3498 4.9832 -12.4568 11.5213 1.0025 -11.6574 -12.3491 -11.3857 -13.0249 -14.0217 -12.8818 -14.5898 -4.5279 -2.1367 -2.8292 -3.4817 -2.659 -2.0282 -1.8307 10.5304 -5.1259 11.4312 12.2204 13.5358 13.0481 13.0481 13.5358 -4.9766 14.2035 14.2132 -5.3763 -6.1054 -5.1063 -6.3137 -5.9971 -5.1794 -3.6882 14.3466 15.0126 -3.5415 14.5371 15.5589 15.3815 14.5228 -6.9936 -7.5434 -6.8603 9.2518 -5.2568 8.1529 -2.7303 -1.7872 15.9029 16.5578 15.9748 -6.0243 -5.6134 -5.3198 5.7233 5.6147 -1.352 -0.9693 14.6563 13.4833 -0.5828 -0.5363 -5.2463 -0.1027 -5.5088 5.874 14.4419 -6.3473 -7.2064 -5.1987 0.3114 1.1742 1.3302 1.238 0.9416 0.1164 -6.7648 -6.7164 -6.4876 -5.8409 -7.2215 -6.7418 5.166 4.3953 -0.3506 -0.0254 -7.8895 -8.7487 13.0836 -1.3116 -0.4506 -9.0902 0.0132 -4.1996 -0.5869 0.3709 0.7393 13.6378 14.2202 12.2134 2.9598 -4.9985 -5.4096 -1.2395 2.3397 1.0188 1.8214 1.4682 -3.1928 -2.3437 9.2519 0.3371 0.5049 4.7086 2.339 1.6564 3.0829 -0.7158 1.45 -5.5431 10.4 10.7211 8.2115 0.633 -0.1476 -0.6722 -5.4946 5.7795 6.0595 9.7429 9.4218 3.1466 3.8292 -0.4644 -0.6253 -7.1916 -4.5896 0.6304 1.478 2.3131 2.0457 0.7034 -6.3015 15.051 15.2936 -5.245 -7.2223 -5.6941 -6.4471 -7.6499 -6.8844 11.0977 11.4188 0.965 -9.5959 -8.1747 -8.466 -10.2268 2.0931 0.1537 -0.9274 -10.7592 -10.2576 -6.1331 -5.5385 -8.9266 6.6638 3.8958 -1.3818 10.1473 1.9384 2.6839 2.2225 2.2438 2.2169 1.3405 -9.6758 -10.1774 -10.6774 0.6527 0.3331 0.7444 -12.0202 -11.8492 -11.3476 6.3982 3.6303 -11.8982 -11.6212 5.026 -12.3002 -13.0204 1.2222 1.5822 0.7827 -7.3252 -12.238 -12.9232 -12.2182 -10.7658 -11.2674 -13.1814 -12.4613 -13.8652 -14.5853 11.9125 10.845 5.2981 12.9366 -12.4163 -12.8011 -14.7464 -14.0262 -14.2113 -14.1703 -15.9388 -15.8523 5 6 6 5 6 5 6 5 6 5 8 8 5 8 8 6 8 8 5 6 6 5 6 6 5 6 5 5 5 6 5 5 8 8 5 5 8 8 5 5 8 8 5 83 87 88 93 95 97 102 106 107 114 117 117 120 124 125 131 133 134 135 139 140 141 147 148 151 153 154 156 159 164 172 174 179 179 182 184 191 192 196 199 201 202 204 216 223 224 100 232 104 243 111 253 119 124 125 122 133 134 293 138 138 145 19 301 302 311 155 161 320 167 171 165 27 180 189 191 192 188 365 201 202 208 206 205 205 210 0 Compound Canonicalized 5 2010.07.16 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)/t66-,67-,68-,69+,70+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-,105-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 KERWJIKEFRTRJG-HQBYQADJSA-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 CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H]3CSSC[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](C(=O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC5=O)CCCCN)CC(=O)N)CCCCN)C(C)C)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](C(=O)NCC(=O)N4)C)C(C)C)[C@@H](C)O)[C@@H](C)O)CC(C)C)[C@@H](C)CC)CC8=CC=CC=C8)C(C)C)NC(=O)[C@H](NC(=O)[C@@H](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 31 0 0 0 0 0 1 1001