50900299 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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21.3326 13.5747 12.9054 12.3389 22.4951 23.6386 24.5141 24.4656 22.9748 23.7087 15.7955 18.3744 28.8338 29.7495 16.649 21.1653 6.893 7.7244 19.6862 12.8194 27.4678 5.6767 17.5771 17.1937 32.7295 31.5937 13.6359 13.0917 11.403 26.0127 27.1367 26.1574 27.797 32.8456 27.8033 6.2678 8.6799 18.8332 6.2586 26.8398 5.9114 26.5334 26.9449 7.6306 19.7036 9.2122 8.4826 7.7206 16.1275 26.9773 7.3612 31.1969 6.4207 5.6237 7.1059 7.8355 27.7136 26.5314 26.4641 25.712 8.7323 20.6617 20.3534 31.5243 6.7126 5.9595 6.4086 7.206 7.9715 8.3991 30.5239 7.6269 6.8974 11.2447 11.2412 25.8734 27.0342 26.922 21.9262 29.4603 28.9467 23.1247 11.3573 11.9768 31.6805 31.1497 28.2431 26.3118 24.821 4.2917 5.6706 26.4633 19.3517 5.827 28.437 10.3913 9.7719 12.9065 25.0405 23.288 22.5156 22.1007 24.2809 24.8013 21.9056 2.8808 4.2597 10.0113 10.6307 23.5193 16.1627 26.76 26.379 25.5892 26.7744 20.9594 21.301 31.8533 18.1161 9.0452 8.4258 25.3234 24.5986 24.1052 22.9821 22.6405 16.7243 17.0962 4.1248 4.2417 21.7017 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-4.8398 15.9759 15.7984 14.9397 9.6688 8.5698 -5.7519 -4.9931 -2.3134 -1.3702 16.3199 16.9748 16.3917 -4.9029 -0.4522 -0.9351 6.1402 6.0316 -0.1026 15.0732 13.9002 -4.8293 0.3292 -0.3257 -5.0919 -5.1277 0.894 1.4605 0.7912 -6.6194 6.2909 14.8589 -4.7817 -7.2206 1.3205 1.887 1.2177 -6.0706 -6.3479 -6.2994 -5.4239 -6.8046 -6.3249 0.0663 -8.5421 5.583 4.8123 0.2722 -8.8319 -0.8947 -0.0337 -9.4927 13.5005 -3.7827 -0.17 0.6075 1.3063 0.7878 1.1562 14.0547 14.6371 12.6303 -4.5816 -4.9926 -2.7758 3.3768 -0.8225 2.7567 -1.9268 9.9861 0.754 5.1255 -0.2989 3.4999 2.756 2.0733 -5.1261 0.8695 10.817 11.1381 8.6284 1.867 -0.2552 -5.0777 0.2693 6.0989 6.1068 10.1599 9.8388 3.4586 3.4879 -0.0474 -0.2084 -6.7746 1.106 1.841 -4.1727 -4.828 -5.2771 -6.0302 -6.8053 -7.2329 -6.4675 -5.8846 11.5147 11.8358 -9.1789 15.4679 -7.7578 -8.0491 -9.8098 1.1204 0.5706 -0.5104 1.1541 -10.3422 -9.8406 -5.7161 -5.1215 -8.5096 1.2868 -0.9649 6.265 3.8213 1.4208 2.51 10.5643 0.75 -9.2589 -9.7605 -10.2605 1.1614 1.6868 2.1018 1.3294 1.7882 1.1844 -11.6032 5.4689 3.0252 -11.4323 -10.9307 -11.2042 -11.4812 2.2065 2.9962 2.6152 5.9224 -11.8833 -12.6034 -6.9083 -11.8211 -10.3489 -10.8505 2.8945 3.3879 2.6631 -12.7645 -12.0444 -12.5062 -11.8012 12.3295 11.262 -13.4482 -14.1684 3.9776 13.3535 -11.9994 -12.3842 -13.0844 -13.9072 -16.3558 -15.4721 -16.2162 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 55 55 85 89 91 92 97 100 103 107 109 115 116 116 118 121 123 123 128 130 134 136 139 142 143 144 152 153 154 156 158 161 162 177 179 179 182 184 187 191 192 193 194 201 202 203 206 126 128 218 225 226 102 234 108 243 110 255 264 123 126 129 125 128 130 134 139 141 146 141 149 303 304 316 159 163 169 172 166 173 190 192 193 189 360 199 370 202 203 207 210 208 208 215 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 49 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 44 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/C133H206N38O40S6/c1-14-64(9)101-126(206)144-49-95(179)147-87-57-213-212-56-86-107(187)143-48-94(178)146-77(37-38-97(181)182)110(190)155-83(53-174)117(197)160-90-60-216-214-58-88(159-118(198)84(54-175)157-119(87)199)120(200)150-76(30-23-41-140-133(137)138)109(189)154-82(52-173)115(195)149-74(28-20-21-39-134)111(191)165-100(63(7)8)128(208)163-89(121(201)151-78(44-69-33-35-71(177)36-34-69)112(192)148-75(29-22-40-139-132(135)136)108(188)152-80(46-98(183)184)106(186)142-50-96(180)164-103(66(11)16-3)130(210)170-42-24-31-92(170)124(204)161-86)59-215-217-61-91(123(203)168-102(65(10)15-2)129(209)158-85(55-176)116(196)156-81(51-172)114(194)145-68(13)105(185)167-101)162-125(205)93-32-25-43-171(93)131(211)104(67(12)17-4)169-113(193)79(153-127(207)99(62(5)6)166-122(90)202)45-70-47-141-73-27-19-18-26-72(70)73/h18-19,26-27,33-36,47,62-68,74-93,99-104,141,172-177H,14-17,20-25,28-32,37-46,48-61,134H2,1-13H3,(H,142,186)(H,143,187)(H,144,206)(H,145,194)(H,146,178)(H,147,179)(H,148,192)(H,149,195)(H,150,200)(H,151,201)(H,152,188)(H,153,207)(H,154,189)(H,155,190)(H,156,196)(H,157,199)(H,158,209)(H,159,198)(H,160,197)(H,161,204)(H,162,205)(H,163,208)(H,164,180)(H,165,191)(H,166,202)(H,167,185)(H,168,203)(H,169,193)(H,181,182)(H,183,184)(H4,135,136,139)(H4,137,138,140)/t64-,65-,66-,67-,68-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,99-,100-,101-,102-,103-,104-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 XIMBUNNVXNNCGM-CKLVWTJCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -6.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3168.361134 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C133H206N38O40S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3169.67934 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)CO)CCCNC(=N)N)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)CO)CCCNC(=N)N)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 1370 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3167.35778 217 31 31 0 0 0 0 0 1 1000