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-47.8 -54.35 -48 -54.15 -53.8 -54 -38.35 -38.15 -37.8 -44.35 -44.15 5 5 6 6 5 6 6 6 6 5 6 5 5 5 5 6 5 6 5 5 6 6 6 5 5 5 8 8 8 8 8 8 5 92 98 99 100 108 111 113 114 121 132 133 135 141 144 147 149 157 159 164 166 170 176 178 180 184 189 195 195 203 204 206 207 211 93 105 104 228 118 119 115 120 124 140 131 142 151 148 160 161 167 153 172 171 175 185 183 186 190 193 203 204 206 207 209 209 215 0 Compound Canonicalized 5 2010.09.10 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7440 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 50 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 49 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 45 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/C126H202N46O39S6/c1-10-59(7)95-118(208)160-70(39-57(3)4)107(197)153-65(30-31-85(127)176)97(187)64(19-12-32-139-122(129)130)99(189)163-78-52-213-214-53-79-113(203)154-66(20-13-33-140-123(131)132)100(190)144-45-89(180)151-72(41-86(128)177)101(191)145-46-88(179)150-71(40-62-26-28-63(175)29-27-62)108(198)164-77-51-212-216-55-81(166-110(200)74(43-93(185)186)159-111(201)76(50-174)161-109(199)73(42-92(183)184)158-105(195)68(22-15-35-142-125(135)136)155-104(194)67(156-112(78)202)21-14-34-141-124(133)134)120(210)171-37-17-24-83(171)115(205)148-44-87(178)149-61(9)98(188)162-80(114(204)170-96(60(8)11-2)119(209)165-79)54-215-217-56-82(121(211)172-38-18-25-84(172)116(206)157-69(106(196)169-95)23-16-36-143-126(137)138)167-117(207)94(58(5)6)168-91(182)48-146-102(192)75(49-173)152-90(181)47-147-103(77)193/h26-29,57-61,64-84,94-96,173-175H,10-25,30-56H2,1-9H3,(H2,127,176)(H2,128,177)(H,144,190)(H,145,191)(H,146,192)(H,147,193)(H,148,205)(H,149,178)(H,150,179)(H,151,180)(H,152,181)(H,153,197)(H,154,203)(H,155,194)(H,156,202)(H,157,206)(H,158,195)(H,159,201)(H,160,208)(H,161,199)(H,162,188)(H,163,189)(H,164,198)(H,165,209)(H,166,200)(H,167,207)(H,168,182)(H,169,196)(H,170,204)(H,183,184)(H,185,186)(H4,129,130,139)(H4,131,132,140)(H4,133,134,141)(H4,135,136,142)(H4,137,138,143)/t59-,60-,61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,94-,95-,96-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 CACUPNZGKQYTLB-WFWJROJUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -12.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3176.359512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C126H202N46O39S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3177.62688 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(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)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](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)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 1530 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3175.356157 217 27 27 0 0 0 0 0 1 1001