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194 194 194 197 197 197 198 198 198 199 199 199 200 201 201 201 202 202 203 203 203 204 204 205 205 206 206 206 210 210 210 211 212 212 213 213 214 214 215 215 216 216 217 217 217 218 220 220 220 221 221 222 222 223 223 225 225 227 227 227 231 231 233 233 233 235 235 235 2 113 141 4 131 162 6 180 182 105 106 115 119 121 122 127 138 139 140 145 152 154 155 166 362 161 163 166 168 171 173 176 377 179 181 183 185 187 192 196 200 207 426 207 208 209 211 219 441 218 219 224 444 225 446 228 231 449 229 230 236 237 101 104 106 105 108 247 109 114 121 107 119 259 115 117 264 122 136 277 120 140 279 127 130 282 124 139 289 129 300 301 138 144 305 142 155 319 145 150 320 143 161 322 154 156 327 148 171 330 163 174 345 168 177 349 167 183 355 169 185 359 172 195 363 173 367 368 181 186 370 178 200 372 179 197 373 184 196 380 187 194 381 190 192 385 188 211 392 195 404 405 202 218 408 195 409 209 217 414 208 220 415 205 226 418 212 232 420 213 234 427 216 230 428 223 236 434 227 229 435 228 235 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6 5 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 5 101 107 108 109 117 118 120 124 130 142 143 144 150 153 156 158 167 169 174 177 184 186 188 190 194 202 204 204 214 215 217 221 222 223 227 238 245 110 248 262 128 125 268 134 302 151 149 160 157 323 170 176 341 348 356 191 189 193 198 201 210 214 215 221 222 225 224 224 231 233 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 8230 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 47 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/C137H218N48O46S6/c1-10-64(7)105-130(228)173-75(40-62(3)4)118(216)165-70(31-32-92(139)190)107(205)69(20-14-34-149-134(141)142)109(207)176-85-57-233-234-58-86-125(223)166-71(22-15-35-150-135(143)144)110(208)155-49-97(195)162-77(42-93(140)191)111(209)156-50-96(194)161-76(41-67-27-29-68(189)30-28-67)119(217)177-84-56-232-236-60-88(179-121(219)80(45-103(203)204)172-123(221)83(55-188)174-120(218)79(44-102(201)202)171-116(214)74(24-17-37-152-137(147)148)167-115(213)73(168-124(85)222)23-16-36-151-136(145)146)132(230)184-38-18-25-90(184)127(225)159-48-95(193)160-66(9)108(206)175-87(126(224)183-106(65(8)11-2)131(229)178-86)59-235-237-61-89(133(231)185-39-19-26-91(185)128(226)169-72(117(215)182-105)21-12-13-33-138)180-129(227)104(63(5)6)181-100(198)47-153-94(192)46-154-112(210)78(43-101(199)200)170-122(220)82(54-187)164-99(197)51-157-113(211)81(53-186)163-98(196)52-158-114(84)212/h27-30,62-66,69-91,104-106,186-189H,10-26,31-61,138H2,1-9H3,(H2,139,190)(H2,140,191)(H,153,192)(H,154,210)(H,155,208)(H,156,209)(H,157,211)(H,158,212)(H,159,225)(H,160,193)(H,161,194)(H,162,195)(H,163,196)(H,164,197)(H,165,216)(H,166,223)(H,167,213)(H,168,222)(H,169,226)(H,170,220)(H,171,214)(H,172,221)(H,173,228)(H,174,218)(H,175,206)(H,176,207)(H,177,217)(H,178,229)(H,179,219)(H,180,227)(H,181,198)(H,182,215)(H,183,224)(H,199,200)(H,201,202)(H,203,204)(H4,141,142,149)(H4,143,144,150)(H4,145,146,151)(H4,147,148,152)/t64-,65-,66-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,104-,105-,106-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 CLNWPOLWXUOXRX-SNWIYWKESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -17.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3464.455263 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C137H218N48O46S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3465.88082 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)CCCCN)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)CCCCN)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 1660 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3463.451908 237 29 29 0 0 0 0 0 1 1001