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4.0644 -1.4601 -0.6417 -2.7929 -3.0913 0.1387 1.0518 -1.4199 1.5986 0.6527 6 6 5 6 6 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 5 103 109 110 111 119 120 123 125 132 143 144 145 152 156 158 159 169 171 176 179 186 188 190 192 196 204 206 206 216 217 219 223 224 225 229 240 247 114 250 264 130 126 268 135 151 302 153 162 160 322 172 177 343 350 358 193 191 194 200 203 212 216 217 223 224 227 226 226 233 235 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 8360 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 55 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 48 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/C137H218N50O46S6/c1-10-63(7)104-129(230)175-74(39-61(3)4)117(218)167-69(30-31-91(138)192)106(207)68(19-12-32-150-133(140)141)108(209)178-84-56-235-236-57-85-124(225)168-70(20-13-33-151-134(142)143)109(210)157-48-96(197)164-76(41-92(139)193)110(211)158-49-95(196)163-75(40-66-26-28-67(191)29-27-66)118(219)179-83-55-234-238-59-87(181-120(221)79(44-102(205)206)174-122(223)82(54-190)176-119(220)78(43-101(203)204)173-115(216)72(22-15-35-153-136(146)147)169-114(215)71(170-123(84)224)21-14-34-152-135(144)145)131(232)186-37-17-24-89(186)126(227)161-47-94(195)162-65(9)107(208)177-86(125(226)185-105(64(8)11-2)130(231)180-85)58-237-239-60-88(132(233)187-38-18-25-90(187)127(228)171-73(116(217)184-104)23-16-36-154-137(148)149)182-128(229)103(62(5)6)183-99(200)46-155-93(194)45-156-111(212)77(42-100(201)202)172-121(222)81(53-189)166-98(199)50-159-112(213)80(52-188)165-97(198)51-160-113(83)214/h26-29,61-65,68-90,103-105,188-191H,10-25,30-60H2,1-9H3,(H2,138,192)(H2,139,193)(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,167,218)(H,168,225)(H,169,215)(H,170,224)(H,171,228)(H,172,222)(H,173,216)(H,174,223)(H,175,230)(H,176,220)(H,177,208)(H,178,209)(H,179,219)(H,180,231)(H,181,221)(H,182,229)(H,183,200)(H,184,217)(H,185,226)(H,201,202)(H,203,204)(H,205,206)(H4,140,141,150)(H4,142,143,151)(H4,144,145,152)(H4,146,147,153)(H4,148,149,154)/t63-,64-,65-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,103-,104-,105-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 LBMJHLMIQGPEIP-JJKFDFICSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -15.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3492.461411 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C137H218N50O46S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3493.89422 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)CCCNC(=N)N)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)CCCNC(=N)N)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 1700 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3491.458056 239 29 29 0 0 0 0 0 1 1001