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28 40 46 3 1 26 23 29 41 47 3 1 27 24 30 42 48 3 1 28 22 25 64 67 3 1 29 23 26 65 68 3 1 30 24 27 66 69 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 7.5 15.3601 11.0656 8.6824 14.5541 13.6436 9 15.0585 12.7841 7.7126 15.1681 14.0853 10.2371 11.7055 13.6955 4 19.6006 13.3309 4 18.2743 12.2842 9.8663 13.0683 11.225 9.0003 12.7163 11.2692 9 13.7322 12.1123 10.7323 12.5323 11.6262 9.8823 13.832 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14.5497 15.4184 15.2991 13.0294 13.1487 14.0173 15.2259 15.1066 14.238 -2.3916 -2.808 1.0001 0.2848 -0.5725 3.58 -3.2576 -1.1024 0.7836 -0.8184 -1.9069 2.8433 2.4921 5.3485 1.9872 0.2065 -3.8171 -1.805 -1.5255 -4.9311 -3.185 -1.0251 -1.4268 1.9188 -0.5251 -2.3961 2.9178 -1.5255 -2.2164 2.3801 -0.5251 -0.5459 1.0096 -2.0666 -0.7186 2.0164 -1.0597 0.4749 0.4957 0.4749 -3.2059 2.2594 -2.1737 0.9749 1.2409 -1.0319 -3.3146 3.6286 -2.5943 -3.0045 2.5442 0.9818 -3.902 1.9565 -2.0735 -3.6424 3.4488 0.1797 -3.8641 3.8433 -3.6045 2.0234 1.0937 -2.3916 -2.0423 1.3879 -0.6456 -1.4597 2.7027 -2.0972 -4.5367 3.7561 -3.1127 2.2883 -4.7221 -0.2964 -4.701 3.8058 -1.3078 -4.762 3.7274 -4.1131 1.5674 -3.0828 -1.8548 -3.5147 3.532 -2.8701 0.6314 -1.0222 -1.5255 -2.6339 0.0079 1.174 0.3579 4.6049 -1.5255 -3.3996 -0.5964 1.9348 1.2401 5.3022 -0.6595 -3.2255 -1.5886 2.7914 4.7223 2.5258 -0.6595 -3.9912 -2.1929 3.7141 2.803 4.2172 0.2065 -4.5828 -2.4093 0.2065 1.2065 -0.7935 -5.3485 -3.9396 -5.226 -3.0136 -3.206 -1.6125 -1.3135 -0.9149 -2.3236 -2.0514 0.191 -0.5436 1.7063 0.9009 0.1108 0.2553 4.5087 5.1638 -1.7376 -2.1361 -3.7099 -3.9821 -0.7795 -0.0449 2.5393 1.5027 1.1813 0.9532 5.6205 5.9034 -0.4474 -0.0489 -2.9152 -2.643 -1.4054 -2.1401 3.6388 3.4164 4.6408 0.8265 0.2065 -0.4135 1.2065 1.8265 1.2065 -0.7935 -1.4135 -0.7935 -5.7473 -5.8233 -4.9498 -4.4144 -3.5409 -3.4649 -4.7512 -5.6247 -5.7007 -3.5076 -3.3883 -2.5196 -2.8314 -3.7 -3.5807 -1.9872 -1.1186 -1.2379 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 22 23 24 25 26 27 28 29 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 39 40 40 41 41 42 42 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 56 57 58 59 60 61 62 63 70 70 71 71 72 72 73 74 75 76 76 77 77 78 78 79 80 81 82 83 84 85 85 86 86 87 87 106 106 107 107 108 108 34 35 36 46 47 48 67 68 69 37 38 37 39 38 39 43 49 45 50 44 51 43 44 45 44 52 43 53 45 54 55 58 56 59 57 60 55 61 56 63 57 62 58 62 59 61 60 63 70 71 72 76 77 78 73 74 75 73 79 75 80 74 81 82 83 84 79 83 80 82 81 84 85 86 87 88 89 90 88 89 88 90 89 90 112 113 112 114 113 114 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4940 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E00000000000000000000001830000183060C183060C183060C000000015400001A00000000000E44A09802320EC0000400880220D208000208002020000088010608880D27368C311A823820A5E0150AA807CAE8FC8FC0000208001000008000041000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C105H60O21/c1-94(2,3)124-31(106)13-10-16-118-88(109)103-91(112)121-22-19-115-28-25-29-27-30(26-28)117-21-24-123-93(114)105(90(111)120-18-12-15-33(108)126-96(7,8)9)99-78-60-51-42-36-38-34-37-35-39(36)45-50-41(35)46-52-43(37)49-40(34)47-53(44(38)51)62(78)68-55(47)64-58(49)76-61(52)67-56(46)65-59(50)77-63-54(45)48(42)57-66(60)81(99)72-75-86-73-70(83(68)101(86,99)105)79(64)97(76,103)100(103)82(67)71-74(85(73)100)87(75)102(84(72)69(57)63)98(77,80(65)71)104(102,92(113)122-23-20-116-29)89(110)119-17-11-14-32(107)125-95(4,5)6/h25-27H,10-24H2,1-9H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CZTSGHKVTAPVRZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 14.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1657.36606375 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C105H60O21 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1657.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)CCCOC(=O)C12C(=O)OCCOC3=CC4=CC(=C3)OCCOC(=O)C5(C67C58C9=C3C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%14=C%11C%11=C5C5=C3C6=C3C6=C5C(=C%18%11)C5=C%17C%11=C%16C%14=C%16C11C22C%17=C%18C%16=C%11C(=C56)C%18=C3C7=C%17C3=C2C2=C5C(=C83)C9=C%10C%123C5(C3(C(=O)OCCO4)C(=O)OCCCC(=O)OC(C)(C)C)C3=C%13C%15=C%14C1=C23)C(=O)OCCCC(=O)OC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)OC(=O)CCCOC(=O)C12C(=O)OCCOC3=CC4=CC(=C3)OCCOC(=O)C5(C67C58C9=C3C5=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%14=C%11C%11=C5C5=C3C6=C3C6=C5C(=C%18%11)C5=C%17C%11=C%16C%14=C%16C11C22C%17=C%18C%16=C%11C(=C56)C%18=C3C7=C%17C3=C2C2=C5C(=C83)C9=C%10C%123C5(C3(C(=O)OCCO4)C(=O)OCCCC(=O)OC(C)(C)C)C3=C%13C%15=C%14C1=C23)C(=O)OCCCC(=O)OC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 264 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1656.36270892 126 9 0 9 0 0 0 0 1 -1