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207 211 212 217 218 222 223 162 165 93 232 99 241 9 107 108 106 117 118 109 114 121 121 127 274 292 137 158 159 299 306 152 165 157 310 23 162 179 169 180 181 183 186 174 185 341 200 201 194 188 188 199 33 196 211 212 364 366 196 373 217 218 38 225 228 222 223 221 221 230 230 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7820 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 53 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 46 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 31 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE007000000000000000000000000001600000003060C183000000005801F400001E04100800000D3CE5DE06BECEF2C99200A80335F75C0082802031222008D9A1BE6C980A76FEC2D1B394700866F611D8D807BFDFE28EA0000000000200004000000000040000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C141H194N36O47S6/c1-12-66(6)112-137(220)164-86(40-73-23-17-14-18-24-73)127(210)163-91(46-111(198)199)129(212)168-94-58-225-227-60-96-133(216)167-93(57-179)131(214)169-95-59-226-228-62-98(171-132(215)92(56-178)166-124(207)81(35-36-110(196)197)154-103(189)51-151-122(94)205)135(218)160-85(39-72-21-15-13-16-22-72)126(209)158-82(37-64(2)3)118(201)149-54-108(194)175-114(69(9)181)140(223)172-99(136(219)161-87(42-75-29-33-78(185)34-30-75)130(213)177-116(71(11)183)138(221)153-67(7)117(200)146-50-106(192)157-96)63-230-229-61-97(170-125(208)83(38-65(4)5)155-104(190)52-148-120(203)88(43-76-47-144-80-26-20-19-25-79(76)80)162-128(211)90(45-101(143)187)156-105(191)53-152-123(95)206)134(217)159-84(41-74-27-31-77(184)32-28-74)119(202)150-55-109(195)174-113(68(8)180)139(222)165-89(44-100(142)186)121(204)147-48-102(188)145-49-107(193)173-115(70(10)182)141(224)176-112/h13-34,47,64-71,81-99,112-116,144,178-185H,12,35-46,48-63H2,1-11H3,(H2,142,186)(H2,143,187)(H,145,188)(H,146,200)(H,147,204)(H,148,203)(H,149,201)(H,150,202)(H,151,205)(H,152,206)(H,153,221)(H,154,189)(H,155,190)(H,156,191)(H,157,192)(H,158,209)(H,159,217)(H,160,218)(H,161,219)(H,162,211)(H,163,210)(H,164,220)(H,165,222)(H,166,207)(H,167,216)(H,168,212)(H,169,214)(H,170,208)(H,171,215)(H,172,223)(H,173,193)(H,174,195)(H,175,194)(H,176,224)(H,177,213)(H,196,197)(H,198,199)/t66-,67-,68+,69+,70+,71+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,112-,113-,114-,115-,116-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 OIRWBFAFBZPLGW-ADEHTVSPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -6.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3336.225488 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C141H194N36O47S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3337.65206 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC4CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)N1)C(C)O)CC(=O)N)C(C)O)CC5=CC=C(C=C5)O)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)CNC4=O)CC(=O)N)CC6=CNC7=CC=CC=C76)CC(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N3)C)C(C)O)CC8=CC=C(C=C8)O)C(C)O)CC(C)C)CC9=CC=CC=C9)NC(=O)C(NC(=O)C(NC(=O)CNC2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1 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]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=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)N1)[C@@H](C)O)CC(=O)N)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC4=O)CC(=O)N)CC6=CNC7=CC=CC=C76)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N3)C)[C@@H](C)O)CC8=CC=C(C=C8)O)[C@@H](C)O)CC(C)C)CC9=CC=CC=C9)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC2=O)CCC(=O)O)CO)CO)CC(=O)O)CC1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 1450 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3335.222134 230 30 30 0 0 0 0 0 1 1000