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5 6 5 6 5 8 8 5 6 8 8 84 85 92 93 96 97 104 107 108 111 118 121 122 122 124 132 133 137 138 139 145 146 148 151 152 159 160 161 164 166 174 184 184 185 187 190 191 194 199 200 203 207 209 210 86 89 94 95 102 103 113 115 112 116 128 129 132 133 127 138 139 147 143 143 153 140 144 167 157 165 169 175 178 173 189 199 200 192 188 202 195 204 209 210 208 215 212 212 0 Compound Canonicalized 5 2010.07.16 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 48 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 41 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 36 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D2CE5D806B30E83C00200A80221D23800020000A020000988818E08888A763E82D93394700026F6139898079DDFA28E20000000000000004000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C137H216N38O39S6/c1-17-68(11)105-129(206)147-54-100(184)152-89-60-216-215-59-88-112(189)146-53-99(183)150-80(136(213)214)42-43-98(182)151-85(56-176)120(197)163-92-63-219-217-61-90(162-121(198)87(58-178)160-122(89)199)123(200)155-77(33-24-26-44-138)113(190)158-84(52-97(141)181)117(194)153-78(34-25-27-45-139)115(192)168-104(67(9)10)131(208)166-91(124(201)156-81(50-75-38-40-76(179)41-39-75)116(193)154-79(35-28-46-144-137(142)143)114(191)157-83(51-96(140)180)111(188)145-55-101(185)167-102(65(5)6)132(209)173-108(71(14)20-4)135(212)175-48-29-36-94(175)127(204)164-88)62-218-220-64-93(126(203)171-106(69(12)18-2)133(210)161-86(57-177)119(196)149-72(15)109(186)148-73(16)110(187)170-105)165-128(205)95-37-30-47-174(95)134(211)107(70(13)19-3)172-118(195)82(49-74-31-22-21-23-32-74)159-130(207)103(66(7)8)169-125(92)202/h21-23,31-32,38-41,65-73,77-95,102-108,176-179H,17-20,24-30,33-37,42-64,138-139H2,1-16H3,(H2,140,180)(H2,141,181)(H,145,188)(H,146,189)(H,147,206)(H,148,186)(H,149,196)(H,150,183)(H,151,182)(H,152,184)(H,153,194)(H,154,193)(H,155,200)(H,156,201)(H,157,191)(H,158,190)(H,159,207)(H,160,199)(H,161,210)(H,162,198)(H,163,197)(H,164,204)(H,165,205)(H,166,208)(H,167,185)(H,168,192)(H,169,202)(H,170,187)(H,171,203)(H,172,195)(H,173,209)(H,213,214)(H4,142,143,144)/t68-,69-,70-,71-,72-,73-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-,93-,94-,95-,102-,103-,104-,105-,106-,107-,108-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 WVDDKBIDSUUCLT-AWZLLTDASA-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 3210.44447 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C137H216N38O39S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3211.80214 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(CCC(=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)C)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC6=CC=CC=C6)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO)C(=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](CCC(=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)C)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=CC=CC=C6)[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)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)C(C)C)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 1350 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3209.441115 220 32 32 0 0 0 0 0 1 1001