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229 231 232 241 242 244 249 256 258 111 115 120 121 125 132 141 138 146 153 154 15 158 17 164 170 162 165 182 183 25 196 197 191 189 187 199 200 192 204 207 205 209 210 206 206 190 217 217 224 234 236 43 230 248 250 251 253 260 265 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 9430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 65 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 58 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 50 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D3CE5D806B30E83C00200A80221D23800020000A020000988818E08888A763E82D93394700026F613989807BFDFA28E20000000000000004000000000000000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C159H248N48O55S6/c1-17-73(10)119-156(262)207-47-27-35-106(207)147(253)200-117(71(6)7)149(255)196-104-68-268-265-65-101-142(248)183-83(30-21-22-42-160)130(236)181-84(31-23-43-168-157(162)163)131(237)186-92(52-107(161)215)127(233)172-59-110(218)179-96(56-116(228)229)155(261)206-46-26-34-105(206)148(254)205-123(79(16)213)152(258)190-90(50-80-28-19-18-20-29-80)137(243)194-99-63-263-264-64-100(180-111(219)60-171-126(232)88(48-69(2)3)185-125(231)75(12)175-124(230)74(11)176-140(246)97(61-208)193-136(242)91(51-81-36-38-82(214)39-37-81)191-151(257)120(76(13)210)204-146(104)252)145(251)203-122(78(15)212)154(260)198-103(67-267-266-66-102(143(249)184-86(33-25-45-170-159(166)167)133(239)199-118(72(8)9)150(256)201-119)197-153(259)121(77(14)211)202-134(240)87(40-41-112(220)221)177-108(216)57-174-129(99)235)144(250)189-95(55-115(226)227)139(245)188-94(54-114(224)225)138(244)182-85(32-24-44-169-158(164)165)132(238)192-98(62-209)141(247)187-93(53-113(222)223)128(234)173-58-109(217)178-89(49-70(4)5)135(241)195-101/h18-20,28-29,36-39,69-79,83-106,117-123,208-214H,17,21-27,30-35,40-68,160H2,1-16H3,(H2,161,215)(H,171,232)(H,172,233)(H,173,234)(H,174,235)(H,175,230)(H,176,246)(H,177,216)(H,178,217)(H,179,218)(H,180,219)(H,181,236)(H,182,244)(H,183,248)(H,184,249)(H,185,231)(H,186,237)(H,187,247)(H,188,245)(H,189,250)(H,190,258)(H,191,257)(H,192,238)(H,193,242)(H,194,243)(H,195,241)(H,196,255)(H,197,259)(H,198,260)(H,199,239)(H,200,253)(H,201,256)(H,202,240)(H,203,251)(H,204,252)(H,205,254)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H4,162,163,168)(H4,164,165,169)(H4,166,167,170)/t73-,74-,75-,76+,77+,78+,79+,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,117-,118-,119-,120-,121-,122-,123-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 CFRTULIKXDWFLG-AGMMIYIUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -14.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3902.644245 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C159H248N48O55S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3904.34902 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N5CCCC5C(=O)NC(C(=O)NC(C(=O)NC6CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)CNC6=O)CCC(=O)O)C(C)O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)CC(C)C)CC(=O)O)CO)CCCNC(=N)N)CC(=O)O)CC(=O)O)C(C)O)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)C(C)O)CC7=CC=C(C=C7)O)CO)C)C)CC(C)C)CC8=CC=CC=C8)C(C)O)CC(=O)O)CC(=O)N)CCCNC(=N)N)CCCCN)C(C)C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CSSC[C@H]4C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]6CSSC[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)N1)C(C)C)CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC6=O)CCC(=O)O)[C@@H](C)O)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](C(=O)NCC(=O)N[C@H](C(=O)N4)CC(C)C)CC(=O)O)CO)CCCNC(=N)N)CC(=O)O)CC(=O)O)[C@@H](C)O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC3=O)[C@@H](C)O)CC7=CC=C(C=C7)O)CO)C)C)CC(C)C)CC8=CC=CC=C8)[C@@H](C)O)CC(=O)O)CC(=O)N)CCCNC(=N)N)CCCCN)C(C)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 1790 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3901.64089 268 38 38 0 0 0 0 0 1 1001