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-0.241 5.138 -0.9733 5.9494 -14.409 -13.2767 4.0604 -3.7424 -3.7948 -3.1747 5.7322 5.962 -2.1376 5.0382 4.2926 3.8312 -11.7319 -2.2765 -4.0496 5.7667 5.0212 4.5597 2.8351 -10.8434 -11.9025 -3.7141 -2.7159 -1.8697 -1.6402 -3.4896 -2.642 1.9597 11.1704 10.5421 1.1982 2.3397 12.2663 -7.0765 1.1222 0.9734 -13.7168 -12.5267 2.1826 2.1139 3.1301 -0.2872 2.5043 -9.6019 -13.1058 -9.4163 -5.2018 -6.3877 12.5123 1.1908 -6.1414 -1.301 -0.8613 6.5371 -0.2665 10.3418 11.1744 -8.3888 -8.2084 12.205 -7.5558 6.3687 5.7741 -1.1299 7.869 1.9629 -11.8752 13.0183 -7.7 10.1351 9.5118 7.3857 7.9803 -9.5718 -8.4326 -6.5112 -7.2762 11.6666 -2.0481 -2.1142 -10.814 13.6465 13.8409 12.9859 11.8885 12.5318 13.1276 -9.3335 1.1707 2.1435 7.6608 7.0662 10.0201 -3.3213 -9.765 -9.4942 -4.1494 -5.3457 -4.2337 -4.6334 9.5284 10.2725 -10.1644 -10.4855 -7.5436 -6.3532 11.0873 11.5052 -7.7291 -5.43 9.0717 -1.3022 -9.3989 11.6006 10.8565 8.7739 -6.2958 -3.5518 -4.1851 -4.7915 -6.0754 -5.7671 0.6302 12.6892 13.1072 11.1454 11.8895 -1.0279 6.0543 -7.267 -8.1358 -8.2541 -9.4161 1.5143 1.6166 -10.2815 4.3015 13.2176 12.4735 -5.8703 -6.5635 -7.1004 0.0675 -0.0348 5.2654 5.8369 1.2919 1.3942 10.145 10.3638 14.3015 8.5001 13.917 13.0825 -0.1549 -0.2572 7.0206 0.2732 1.2645 5 6 5 6 5 6 5 6 5 5 5 6 8 8 6 6 8 8 6 5 8 8 5 5 6 6 6 5 6 6 8 8 6 6 6 5 8 8 5 6 8 8 6 84 88 89 94 96 98 103 107 108 114 116 120 126 126 132 134 136 137 138 139 145 146 147 148 152 154 156 159 162 176 178 178 180 183 185 189 190 191 192 199 200 201 204 216 223 224 101 232 104 243 113 253 261 125 124 136 137 141 143 145 146 296 297 151 151 308 155 160 167 165 170 171 188 190 191 187 362 197 368 200 201 205 208 206 206 213 0 Compound Canonicalized 5 2011.09.13 0 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 7160 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 50 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 38 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F07FFE00700000000000000000000000000162C00000306000000000000000014000001E04100800000D2CE5D806B3CE83C00200A802A5D27800820000A422000988818E6CC88A763E82DDB394718066F61398D9C7BDDFA28E20000000000200004000000000040000000000000000 InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C132H207N37O40S6/c1-14-64(9)101-126(204)142-49-96(179)145-86-57-211-210-56-85-107(185)141-48-95(178)144-76(38-39-98(181)182)110(188)153-82(53-172)117(195)158-89-60-214-212-58-87(157-118(196)83(54-173)155-119(86)197)120(198)148-73(29-20-22-40-133)109(187)152-81(52-171)115(193)147-74(30-21-23-41-134)111(189)163-100(63(7)8)128(206)161-88(121(199)149-77(45-69-34-36-70(175)37-35-69)112(190)146-75(31-24-42-139-132(137)138)108(186)150-79(47-94(136)177)106(184)140-50-97(180)162-103(66(11)16-3)130(208)168-43-25-32-91(168)124(202)159-85)59-213-215-61-90(123(201)166-102(65(10)15-2)129(207)156-84(55-174)116(194)154-80(51-170)114(192)143-68(13)105(183)165-101)160-125(203)92-33-26-44-169(92)131(209)104(67(12)17-4)167-113(191)78(46-93(176)71-27-18-19-28-72(71)135)151-127(205)99(62(5)6)164-122(89)200/h18-19,27-28,34-37,62-68,73-92,99-104,170-175H,14-17,20-26,29-33,38-61,133-135H2,1-13H3,(H2,136,177)(H,140,184)(H,141,185)(H,142,204)(H,143,192)(H,144,178)(H,145,179)(H,146,190)(H,147,193)(H,148,198)(H,149,199)(H,150,186)(H,151,205)(H,152,187)(H,153,188)(H,154,194)(H,155,197)(H,156,207)(H,157,196)(H,158,195)(H,159,202)(H,160,203)(H,161,206)(H,162,180)(H,163,189)(H,164,200)(H,165,183)(H,166,201)(H,167,191)(H,181,182)(H4,137,138,139)/t64-,65-,66-,67-,68-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,99-,100-,101-,102-,103-,104-/m0/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 LXXJDERKESNVHX-OYUHEIPXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 -7.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3143.365885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C132H207N37O40S6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 3144.66988 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCC(C)C1C(=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)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C)CO)CO)C(C)CC)NC(=O)C5CCCN5C(=O)C(NC(=O)C(NC(=O)C(NC4=O)C(C)C)CC(=O)C6=CC=CC=C6N)C(C)CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N7CCCC7C(=O)N3)C(C)CC)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)C(NC2=O)CO)CO)CCC(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C)CO)CO)[C@@H](C)CC)NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC(=O)C6=CC=CC=C6N)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N7CCC[C@H]7C(=O)N3)[C@@H](C)CC)CC(=O)N)CCCNC(=N)N)CC8=CC=C(C=C8)O)C(C)C)CCCCN)CO)CCCCN)NC(=O)[C@@H](NC2=O)CO)CO)CCC(=O)O 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 3142.362531 215 31 31 0 0 0 0 0 1 1000