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109 126 123 263 130 281 285 296 149 150 165 158 324 173 328 335 178 185 350 188 193 199 206 207 212 213 217 215 215 223 224 232 0 Compound Canonicalized 5 2010.09.10 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 8120 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 56 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 52 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 42 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/C133H209N47O46S6/c1-11-61(8)102-127(224)174-83-55-230-229-54-82-121(218)164-69(20-14-32-146-132(140)141)112(209)163-70(21-15-33-147-133(142)143)113(210)166-75(40-98(196)197)116(213)169-79(51-183)119(216)167-76(41-99(198)199)117(214)175-85-57-232-227-52-80(172-115(212)72(37-64-24-26-65(184)27-25-64)157-92(189)46-151-108(205)73(38-89(135)186)158-93(190)45-150-107(204)68(162-122(83)219)19-13-31-145-131(138)139)111(208)153-48-94(191)159-77(49-181)110(207)152-47-95(192)160-78(50-182)118(215)165-74(39-97(194)195)109(206)149-42-90(187)148-43-96(193)176-100(59(4)5)126(223)173-81(53-228-231-56-84(123(220)178-102)170-104(201)62(9)155-91(188)44-154-124(221)86-22-16-34-179(86)128(85)225)120(217)156-63(10)105(202)177-101(60(6)7)129(226)180-35-17-23-87(180)125(222)168-71(36-58(2)3)114(211)161-67(28-29-88(134)185)103(200)66(106(203)171-82)18-12-30-144-130(136)137/h24-27,58-63,66-87,100-102,181-184H,11-23,28-57H2,1-10H3,(H2,134,185)(H2,135,186)(H,148,187)(H,149,206)(H,150,204)(H,151,205)(H,152,207)(H,153,208)(H,154,221)(H,155,188)(H,156,217)(H,157,189)(H,158,190)(H,159,191)(H,160,192)(H,161,211)(H,162,219)(H,163,209)(H,164,218)(H,165,215)(H,166,210)(H,167,216)(H,168,222)(H,169,213)(H,170,201)(H,171,203)(H,172,212)(H,173,223)(H,174,224)(H,175,214)(H,176,193)(H,177,202)(H,178,220)(H,194,195)(H,196,197)(H,198,199)(H4,136,137,144)(H4,138,139,145)(H4,140,141,146)(H4,142,143,147)/t61-,62-,63-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87?,100-,101-,102-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 VQXQHBCTRNITLN-SDULUTCNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -15.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3393.381763 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C133H209N47O46S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3394.75986 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)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(C(=O)NC(C(=O)C(C(=O)N3)CCCNC(=N)N)CCC(=O)N)CC(C)C)C(C)C)C)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)N[C@H](C(=O)N[C@H](C(=O)N6CCCC6C(=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(C)C)C)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 1640 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3392.378408 232 28 27 1 0 0 0 0 1 1001