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139 142 145 148 150 160 150 162 149 19 163 153 167 176 182 183 178 188 186 196 204 205 199 195 208 213 216 217 220 220 225 227 230 231 233 234 236 236 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.402 Cactvs xemistry.com 2012.05.21 8000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.402 Cactvs xemistry.com 2012.05.21 53 Count Hydrogen Bond Donor 5 E_NHDONORS 3.402 Cactvs xemistry.com 2012.05.21 42 Count Rotatable Bond 5 E_NROTBONDS 3.402 Cactvs xemistry.com 2012.05.21 45 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.402 Cactvs xemistry.com 2012.05.21 00000371F07FFE00700000000000000000000000000162C58B003060C000000000005801FC00001E04100800000D3CE5DE06BFDEF7C99200A80335F77C0082802DB132A009D9A1BE7C988A7EFEC2D9B39470086EF613D8D827BFDFE28EA0000000000200004000000000040000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.05.21 InChI=1S/C149H220N38O43S6/c1-14-75(11)118-148(229)186-49-27-36-106(186)142(223)177-100-64-231-232-66-102-137(218)162-85(33-21-24-46-150)122(203)174-101-65-233-236-69-105(176-136(217)99(63-188)173-123(204)88(42-44-111(194)195)159-110(193)62-157-121(100)202)141(222)182-116(73(7)8)145(226)171-93(54-80-60-156-84-32-20-19-31-83(80)84)134(215)184-119(76(12)15-2)149(230)187-50-28-37-107(187)143(224)178-103(139(220)164-90(51-71(3)4)133(214)185-120(77(13)189)147(228)172-98(59-114(200)201)135(216)181-115(72(5)6)144(225)170-92(52-78-29-17-16-18-30-78)128(209)168-96(57-109(154)192)131(212)175-102)67-234-235-68-104(179-146(227)117(74(9)10)180-125(206)86(34-22-25-47-151)160-130(211)95(56-108(153)191)167-124(205)89(163-138(101)219)43-45-112(196)197)140(221)165-91(53-79-38-40-82(190)41-39-79)127(208)166-94(55-81-61-155-70-158-81)129(210)169-97(58-113(198)199)132(213)161-87(126(207)183-118)35-23-26-48-152/h16-20,29-32,38-41,60-61,70-77,85-107,115-120,156,188-190H,14-15,21-28,33-37,42-59,62-69,150-152H2,1-13H3,(H2,153,191)(H2,154,192)(H,155,158)(H,157,202)(H,159,193)(H,160,211)(H,161,213)(H,162,218)(H,163,219)(H,164,220)(H,165,221)(H,166,208)(H,167,205)(H,168,209)(H,169,210)(H,170,225)(H,171,226)(H,172,228)(H,173,204)(H,174,203)(H,175,212)(H,176,217)(H,177,223)(H,178,224)(H,179,227)(H,180,206)(H,181,216)(H,182,222)(H,183,207)(H,184,215)(H,185,214)(H,194,195)(H,196,197)(H,198,199)(H,200,201) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.05.21 VIOAXUAOZSJILF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.05.21 -11 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 3422.455429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 C149H220N38O43S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 3423.9599 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.05.21 CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC(=O)O)CC7=CN=CN7)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CCC(=O)O)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC(=O)N)CC9=CC=CC=C9)C(C)C)CC(=O)O)C(C)O)CC(C)C)C(C)CC)CC1=CNC2=CC=CC=C21)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CCCCN SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.05.21 CCC(C)C1C(=O)N2CCCC2C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N6CCCC6C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC(=O)O)CC7=CN=CN7)CC8=CC=C(C=C8)O)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC5=O)CCC(=O)O)CC(=O)N)CCCCN)C(C)C)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N4)CC(=O)N)CC9=CC=CC=C9)C(C)C)CC(=O)O)C(C)O)CC(C)C)C(C)CC)CC1=CNC2=CC=CC=C21)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)CO)CCCCN Topological Polar Surface Area 7 E_TPSA 3.402 Cactvs xemistry.com 2012.05.21 1430 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 3421.452074 236 32 0 32 0 0 0 0 1 1000