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-14.8464 -51.1203 -51.0428 -18.15 -16.259 -16.647 -18.5605 -20.3738 -33.1776 -31.1627 -19.3392 -17.3577 -35.8 -36 -18.4365 -20.3579 -60.35 -60.15 -55.8 -59.8 -25.8 -26 -24 -24.35 3 3 3 3 3 3 3 3 3 3 3 3 8 8 3 8 8 3 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 8 8 3 3 3 8 8 3 3 8 8 85 86 93 94 97 98 105 108 109 112 119 122 123 123 125 133 134 138 139 140 146 147 150 151 153 157 159 164 165 166 169 176 177 188 188 189 191 192 205 206 207 208 214 215 87 90 95 96 103 104 114 116 113 117 128 130 133 134 129 139 140 148 144 144 154 141 145 156 162 170 172 168 173 27 178 194 183 205 206 193 198 197 214 215 213 219 217 217 0 Compound Canonicalized 5 2011.04.04 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7480 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 40 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/C140H222N38O40S6/c1-18-71(14)108-136(215)164-90(59-181)125(204)176-111(74(17)182)137(216)160-83(49-67(6)7)119(198)156-82(48-66(4)5)112(191)148-55-102(187)152-92-61-220-219-60-91-114(193)150-54-101(186)151-80(40-41-104(189)190)116(195)162-88(57-179)123(202)166-95-64-223-221-62-93(165-124(203)89(58-180)163-126(92)205)127(206)154-78(32-24-26-43-141)115(194)159-87(53-100(144)185)121(200)153-79(33-25-27-44-142)118(197)171-107(70(12)13)134(213)169-94(63-222-224-65-96(130(209)173-108)168-132(211)98-35-29-46-177(98)138(217)109(72(15)19-2)174-122(201)85(50-75-30-22-21-23-31-75)161-133(212)106(69(10)11)172-129(95)208)128(207)157-84(51-76-36-38-77(183)39-37-76)120(199)155-81(42-45-147-140(145)146)117(196)158-86(52-99(143)184)113(192)149-56-103(188)170-105(68(8)9)135(214)175-110(73(16)20-3)139(218)178-47-28-34-97(178)131(210)167-91/h21-23,30-31,36-39,66-74,78-98,105-111,179-183H,18-20,24-29,32-35,40-65,141-142H2,1-17H3,(H2,143,184)(H2,144,185)(H,148,191)(H,149,192)(H,150,193)(H,151,186)(H,152,187)(H,153,200)(H,154,206)(H,155,199)(H,156,198)(H,157,207)(H,158,196)(H,159,194)(H,160,216)(H,161,212)(H,162,195)(H,163,205)(H,164,215)(H,165,203)(H,166,202)(H,167,210)(H,168,211)(H,169,213)(H,170,188)(H,171,197)(H,172,208)(H,173,209)(H,174,201)(H,175,214)(H,176,204)(H,189,190)(H4,145,146,147) InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 ORAJHTBQOMFOJP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3268.486335 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C140H222N38O40S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3269.88128 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)CCNC(=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 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)CCNC(=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 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 3267.48298 224 32 0 32 0 0 0 0 1 1001