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-26.782 -26.1724 -34.7341 -36.7334 -30.35 -30.15 -38.8212 -38.1418 -26.35 -32 -32.35 -32.15 -32 -32.35 -41.8 -42 5 5 6 5 6 6 5 5 6 6 5 5 8 8 5 8 8 5 8 8 5 5 5 6 6 5 6 5 6 6 5 6 8 8 5 6 6 8 8 5 5 8 8 85 86 93 94 97 98 105 108 109 112 119 122 123 123 125 133 134 138 139 140 146 147 149 151 153 158 161 164 165 168 176 179 187 187 188 189 193 204 205 206 207 211 212 87 90 238 239 103 104 114 116 113 117 275 130 133 134 128 139 140 148 144 144 154 141 145 156 162 170 174 167 171 177 192 186 204 205 191 195 197 211 212 210 218 216 216 0 Compound Canonicalized 5 2010.09.21 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 42 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 40 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D2CE5D806B30E83C00200A80221D23800020000A020000988818E08888A763E82D93394700026F613989807BFDFA28E20000000000000004000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C139H219N37O41S6/c1-17-71(14)108-136(215)162-88(58-179)121(200)160-89(59-180)124(203)170-105(68(8)9)132(211)157-81(48-66(4)5)111(190)146-54-100(184)150-91-61-219-218-60-90-113(192)148-53-99(183)149-80(41-42-102(186)187)116(195)159-86(56-177)122(201)164-94-64-222-220-62-92(163-123(202)87(57-178)161-125(91)204)126(205)153-77(32-23-25-43-140)114(193)155-84(51-98(142)182)119(198)151-78(33-24-26-44-141)117(196)169-107(70(12)13)134(213)167-93(63-221-223-65-95(129(208)172-108)166-131(210)97-36-29-46-175(97)137(216)109(72(15)18-2)173-120(199)83(49-74-30-21-20-22-31-74)158-133(212)106(69(10)11)171-128(94)207)127(206)154-82(50-75-37-39-76(181)40-38-75)118(197)152-79(34-27-45-145-139(143)144)115(194)156-85(52-103(188)189)112(191)147-55-101(185)168-104(67(6)7)135(214)174-110(73(16)19-3)138(217)176-47-28-35-96(176)130(209)165-90/h20-22,30-31,37-40,66-73,77-97,104-110,177-181H,17-19,23-29,32-36,41-65,140-141H2,1-16H3,(H2,142,182)(H,146,190)(H,147,191)(H,148,192)(H,149,183)(H,150,184)(H,151,198)(H,152,197)(H,153,205)(H,154,206)(H,155,193)(H,156,194)(H,157,211)(H,158,212)(H,159,195)(H,160,200)(H,161,204)(H,162,215)(H,163,202)(H,164,201)(H,165,209)(H,166,210)(H,167,213)(H,168,185)(H,169,196)(H,170,203)(H,171,207)(H,172,208)(H,173,199)(H,174,214)(H,186,187)(H,188,189)(H4,143,144,145)/t71-,72+,73-,77-,78+,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,104+,105+,106+,107+,108+,109+,110+/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 BCYJBUHPQWOPTH-QJUFSFBYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -8.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3255.4547 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C139H219N37O41S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3256.83946 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC2CSSCC3C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)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)O)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CC(=O)N)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O)CC(C)C)C(C)C)CO)CO SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC[C@@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=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)N1)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)O)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)CCC(=O)O)CC(C)C)C(C)C)CO)CO Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 1370 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3254.451346 223 31 31 0 0 0 0 0 1 1001