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-35.5303 -35.4795 -32.5059 -34.6606 -35.4941 -22.15 -22.1761 -20.3395 -16.9699 -17.305 -31.8 -34.15 -56 -25.8 -23.0418 -23.6998 -40.2024 -41.621 -39.7976 -38.9836 -41.215 -40.6164 -48.15 -28.35 -31.9174 -33.698 -20.453 -20.54 -28.15 -34.0751 -32.259 -25.4094 -27.4244 -25.3652 -25.7957 -35.1606 -35.504 -30.35 -30.15 -26.35 -38.8242 -38.1423 -32.35 -32.15 -31.8 -32 -32.35 -41.8 -42 6 6 6 5 5 6 5 5 6 5 6 5 8 8 6 8 8 5 8 8 5 5 5 6 6 6 6 6 6 6 5 5 5 8 8 5 5 6 8 8 5 6 8 8 85 86 93 94 97 98 105 108 109 112 119 122 123 123 125 133 134 138 139 140 146 147 150 151 153 157 159 164 165 166 169 176 178 188 188 190 191 193 206 207 208 210 215 216 87 90 95 96 103 104 114 116 113 117 128 130 133 134 129 139 140 148 144 144 154 141 145 156 162 171 172 168 173 27 177 195 183 206 207 194 198 197 215 216 214 220 218 218 0 Compound Canonicalized 5 2010.07.16 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7500 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 49 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 41 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020000988818E08888A763E82D93394700026F613989807BDDFA28E20000000000000004000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C141H224N38O40S6/c1-18-72(14)109-137(216)165-91(60-182)126(205)177-112(75(17)183)138(217)161-84(50-68(6)7)120(199)157-83(49-67(4)5)113(192)149-56-103(188)153-93-62-221-220-61-92-115(194)151-55-102(187)152-82(42-43-105(190)191)118(197)163-89(58-180)124(203)167-96-65-224-222-63-94(166-125(204)90(59-181)164-127(93)206)128(207)156-79(33-24-26-44-142)116(195)160-88(54-101(145)186)122(201)154-80(34-25-27-45-143)119(198)172-108(71(12)13)135(214)170-95(64-223-225-66-97(131(210)174-109)169-133(212)99-37-30-47-178(99)139(218)110(73(15)19-2)175-123(202)86(51-76-31-22-21-23-32-76)162-134(213)107(70(10)11)173-130(96)209)129(208)158-85(52-77-38-40-78(184)41-39-77)121(200)155-81(35-28-46-148-141(146)147)117(196)159-87(53-100(144)185)114(193)150-57-104(189)171-106(69(8)9)136(215)176-111(74(16)20-3)140(219)179-48-29-36-98(179)132(211)168-92/h21-23,31-32,38-41,67-75,79-99,106-112,180-184H,18-20,24-30,33-37,42-66,142-143H2,1-17H3,(H2,144,185)(H2,145,186)(H,149,192)(H,150,193)(H,151,194)(H,152,187)(H,153,188)(H,154,201)(H,155,200)(H,156,207)(H,157,199)(H,158,208)(H,159,196)(H,160,195)(H,161,217)(H,162,213)(H,163,197)(H,164,206)(H,165,216)(H,166,204)(H,167,203)(H,168,211)(H,169,212)(H,170,214)(H,171,189)(H,172,198)(H,173,209)(H,174,210)(H,175,202)(H,176,215)(H,177,205)(H,190,191)(H4,146,147,148)/t72-,73-,74-,75+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,106-,107-,108-,109-,110-,111-,112-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 QRZDNWCHQRFTOQ-OFSRULCSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -5.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3282.501985 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C141H224N38O40S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3283.90786 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)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)CCC(=O)O)CC(C)C)CC(C)C)C(C)O)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)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)CCC(=O)O)CC(C)C)CC(C)C)[C@@H](C)O)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 3281.49863 225 32 32 0 0 0 0 0 1 1001