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141 145 147 151 151 152 153 155 159 160 161 161 164 168 173 178 179 180 183 183 184 186 188 189 190 190 192 194 195 197 202 203 204 206 211 214 215 219 220 226 227 168 170 93 233 99 242 9 109 110 108 106 118 119 125 114 126 126 281 294 295 159 160 300 140 307 158 20 161 170 316 166 23 178 179 168 184 174 189 187 185 185 352 203 204 197 201 35 199 214 215 370 371 374 199 221 219 220 38 230 226 227 223 223 231 231 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7860 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/C142H196N36O47S6/c1-13-66(6)112-137(220)165-87(41-74-24-18-15-19-25-74)128(211)164-92(47-111(199)200)130(213)168-94-58-226-228-60-96-133(216)167-93(57-179)132(215)169-95-59-227-230-63-99(172-141(224)117(72(12)184)177-125(208)82(36-37-110(197)198)155-103(190)52-152-123(94)206)135(218)161-86(40-73-22-16-14-17-23-73)127(210)159-83(38-64(2)3)119(202)150-55-108(195)175-114(69(9)181)140(223)171-98(136(219)162-88(43-76-30-34-79(186)35-31-76)131(214)178-116(71(11)183)138(221)154-67(7)118(201)147-51-106(193)158-96)62-231-229-61-97(170-126(209)84(39-65(4)5)156-104(191)53-149-121(204)89(44-77-48-145-81-27-21-20-26-80(77)81)163-129(212)91(46-101(144)188)157-105(192)54-153-124(95)207)134(217)160-85(42-75-28-32-78(185)33-29-75)120(203)151-56-109(196)174-113(68(8)180)139(222)166-90(45-100(143)187)122(205)148-49-102(189)146-50-107(194)173-115(70(10)182)142(225)176-112/h14-35,48,64-72,82-99,112-117,145,179-186H,13,36-47,49-63H2,1-12H3,(H2,143,187)(H2,144,188)(H,146,189)(H,147,201)(H,148,205)(H,149,204)(H,150,202)(H,151,203)(H,152,206)(H,153,207)(H,154,221)(H,155,190)(H,156,191)(H,157,192)(H,158,193)(H,159,210)(H,160,217)(H,161,218)(H,162,219)(H,163,212)(H,164,211)(H,165,220)(H,166,222)(H,167,216)(H,168,213)(H,169,215)(H,170,209)(H,171,223)(H,172,224)(H,173,194)(H,174,196)(H,175,195)(H,176,225)(H,177,208)(H,178,214)(H,197,198)(H,199,200)/t66-,67-,68+,69+,70+,71+,72+,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,112-,113-,114-,115-,116-,117-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 IPKDLCAJYLENNX-SQIGPISNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -6.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3350.241138 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C142H196N36O47S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3351.67864 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)C(C)O)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)[C@@H](C)O)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 3349.237784 231 31 31 0 0 0 0 0 1 1000