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44 51 43 97 46 100 47 103 49 56 48 104 50 109 52 111 53 112 55 115 54 116 57 117 58 118 22 25 27 29 23 28 59 24 32 35 30 31 60 26 61 62 33 34 30 63 64 33 65 66 34 67 68 69 70 36 38 39 37 71 72 73 74 40 75 76 77 37 78 79 80 81 82 83 84 85 86 42 87 43 88 46 89 47 90 46 48 91 92 50 93 94 95 53 96 52 98 52 54 99 101 55 102 106 107 57 105 57 58 108 110 113 114 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 22 27 25 29 2 1 22 21 28 23 59 2 1 23 22 24 32 35 1 1 24 23 31 30 60 2 1 26 3 33 25 34 2 1 31 24 38 36 39 2 1 41 3 42 6 87 2 1 42 7 41 43 88 1 1 43 9 46 42 89 2 1 44 4 47 8 90 2 1 45 6 46 48 91 1 1 46 10 43 45 92 1 1 47 11 44 50 93 1 1 49 7 53 12 96 2 1 50 14 52 47 98 2 1 51 8 52 54 99 1 1 52 15 50 51 101 1 1 53 16 49 55 102 1 1 55 17 57 53 105 2 1 56 12 57 58 108 1 1 57 19 55 56 110 1 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 2.5402 0 9.9474 13.2482 11.5581 8.2154 9.9474 12.7313 8.2154 6.4833 15.1571 9.0814 5.6173 15.5946 14.1232 11.6795 11.6795 12.4331 9.9474 7.3493 9.9474 10.9223 11.6425 11.3432 10.3134 9.9474 9.6251 11.3562 9.1656 10.3277 12.075 12.6944 10.9223 9.1656 12.2402 13.1328 13.4446 11.3393 12.2938 8.2646 9.0814 9.0814 8.2154 13.467 7.3493 7.3493 14.4214 6.4833 9.9474 14.6401 12.9501 13.9045 10.8134 12.2144 10.8134 9.0814 9.9474 8.2154 11.751 11.0895 10.8149 10.8149 9.2457 9.077 11.841 11.841 8.8966 8.5611 10.567 9.8051 12.4419 13.2091 10.9223 11.5268 11.7431 12.6107 12.7373 13.7484 13.1653 13.8126 13.9992 11.7593 10.8832 10.9194 7.7523 8.2183 9.6183 9.0814 7.6784 13.9231 7.3493 6.8124 15.0131 6.8818 6.0848 9.4105 7.6784 14.7758 12.3583 6.4833 13.4484 11.3504 15.7488 5.0804 10.8134 11.6421 11.88 8.5444 15.7302 9.4105 14.715 12.2164 7.8168 8.6139 11.6795 11.977 9.4105 6.8124 8.6769 8.6769 6.31 13.1599 13.5388 6.31 4.31 14.8131 3.31 4.31 13.7568 2.81 5.81 15.7084 17.0631 3.31 1.31 17.442 0.31 1.81 9.557 9.3345 10.087 11.0847 8.4335 7.31 10.5475 8.4335 8.9335 11.3165 11.8857 9.8212 7.5325 7.9335 9.2852 11.6443 10.6051 12.5631 12.8615 7.4996 5.81 4.81 4.31 14.1357 5.81 4.81 14.4342 6.31 3.31 15.4099 15.7888 16.0873 2.81 16.4662 1.81 1.81 1.31 1.31 9.1453 11.896 8.0689 8.798 11.0378 10.2576 8.0469 8.82 9.4921 8.7955 11.8884 11.6502 9.2549 9.4755 6.9125 7.3946 8.9147 8.7882 9.6558 11.7182 12.2634 10.1061 10.8822 13.0192 12.983 12.107 7.8489 6.8813 5.5 4.19 4 13.7158 6.43 5.12 14.6192 6.785 6.785 3.62 3 16.0149 15.6038 3.69 16.5072 2.5 13.9418 6.12 1.19 16.7048 15.9441 2.12 16.3134 1 17.2481 3 0.8351 0.8351 0.69 17.8619 0 1.5 6 5 6 5 6 5 5 6 5 6 5 6 5 5 6 6 5 6 5 5 6 21 22 23 24 26 31 41 42 43 44 45 46 47 49 50 51 52 53 55 56 57 27 59 35 60 3 38 3 7 9 4 48 10 11 7 14 54 15 16 17 58 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E300000000000000000000000000001800000003468D1020600000000C00000001A00000800000F54B08003020800000600880200D20800000000200000000001000008111412002100224000058000072001C8E8FC8F8000000000000000C000060000200001800000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H60O18.2Na/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31;;/h17-33,39-49H,1,4-15H2,2-3H3;;/t17-,18-,19-,20+,21+,22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32+,33+,35-,36-,37-,38+;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KZGWGYWHOWJFAP-XEDZYPBHSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 850.35750362 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H60Na2O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 850.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O.[Na].[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O.[Na].[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 295 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 850.35750362 58 21 21 0 0 0 0 0 3 -1