16129778 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 47 48 48 49 49 50 50 51 52 52 53 54 55 56 57 57 58 58 59 59 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 72 73 74 75 76 77 77 78 78 81 82 85 86 88 89 90 91 92 92 93 93 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 107 108 109 110 111 112 112 113 113 116 117 120 121 50 51 47 53 48 54 49 55 51 56 52 60 53 54 55 56 60 71 88 72 89 75 90 73 140 74 141 76 142 81 91 79 143 80 144 82 145 83 146 84 147 85 94 86 148 87 149 88 89 90 91 94 106 160 107 161 108 162 109 163 110 164 111 165 114 166 115 167 116 168 117 169 118 170 119 171 120 172 121 173 122 174 48 49 123 50 124 51 125 52 126 127 128 129 57 58 59 61 63 65 64 66 67 68 62 69 70 77 78 71 130 72 131 73 132 74 133 75 134 76 135 81 136 82 137 79 80 79 80 83 83 85 138 86 139 84 84 87 87 92 93 95 96 98 99 100 101 97 102 103 104 105 112 113 107 150 106 151 109 152 108 153 111 154 110 155 117 156 116 157 114 114 115 115 118 118 121 158 120 159 119 119 122 122 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 2 2 2 2 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 2 1 2 1 2 1 1 2 1 2 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 2 1 2 1 1 2 1 1 2 1 2 47 2 48 49 123 1 1 48 3 47 50 124 1 1 49 4 51 47 125 2 1 50 1 48 52 126 1 1 51 1 5 49 127 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 12.9292 12.9292 11.1972 14.6613 14.6613 11.1972 11.1972 10.3312 15.5273 13.7953 9.4651 10.3312 6.8671 17.2594 13.7953 8.5991 18.9914 18.1254 12.0632 6.8671 16.3933 18.9914 18.1254 12.0632 8.5991 10.3312 11.1972 6.001 18.9914 18.9914 11.1972 6.8671 8.5991 4.269 2.5369 19.8574 16.3933 6.8671 2.5369 22.4555 20.7235 18.1254 22.4555 15.5273 13.7953 15.5273 12.9292 12.0632 13.7953 12.0632 13.7953 11.1972 12.0632 10.3312 15.5273 14.6613 12.0632 9.4651 16.3933 10.3312 15.5273 10.3312 11.1972 8.5991 12.9292 9.4651 16.3933 17.2594 16.3933 15.5273 11.1972 7.7331 12.9292 8.5991 17.2594 18.1254 11.1972 9.4651 12.0632 7.7331 17.2594 16.3933 18.1254 17.2594 11.1972 9.4651 10.3312 10.3312 6.001 18.1254 18.9914 9.4651 5.135 12.0632 18.1254 19.8574 12.9292 9.4651 8.5991 4.269 5.135 17.2594 18.9914 19.8574 20.7235 7.7331 8.5991 4.269 3.403 18.9914 17.2594 12.9292 13.7953 7.7331 3.403 21.5895 20.7235 18.1254 21.5895 14.6613 13.7953 14.6613 12.3923 11.5263 13.7953 12.0632 14.3322 10.5866 10.9851 10.6603 8.5991 13.4662 10.0021 15.8564 17.2594 16.3933 14.9904 11.7341 8.9282 14.3322 8.0622 19.5284 12.6002 6.8671 15.8564 19.5284 18.1254 8.0622 9.7942 10.0021 8.5991 4.269 5.672 16.7224 19.5284 19.3205 20.7235 12.3923 13.7953 6.3301 9.136 3.732 2.5369 20.3944 16.3933 6.8671 2 22.4555 21.2604 18.6623 22.9925 16.0643 13.2583 15.5273 1 -2 -1 -1 1 2 -2 0.5 0.5 2.5 2 -5.5 -0.5 -3.5 -5.5 -3.5 -0.5 2 -6.5 -2.5 5 -2.5 4 5.5 5.5 6.5 -7 -2 -3.5 3.5 7 -6.5 -9.5 2 -1 -7 -7 -8.5 1 2.5 -0.5 -8 0.5 6.5 9.5 8.5 -1 -0.5 -0.5 0.5 0.5 1 -2.5 -0.5 -0.5 2 -3.5 -1 -1 2.5 2.5 3.5 -4 -0.5 -4 -2 -2 -0.5 2 3.5 -5 -1 -5 -2.5 -2.5 -1 4 4 -5.5 -2 2.5 4 -2 3.5 5 5 5.5 -6.5 -1 -4 2.5 -7 -0.5 6.5 -5 2 7 -8 -6.5 -1 0.5 -5.5 -5.5 1 2.5 -7 -8.5 1 -0.5 -6.5 -6.5 8 6.5 -8 0.5 2 0.5 -7 1 7 8.5 8 -1.31 -0.19 -1.12 1.12 0.19 1.1077 0.4174 -3.69 0.12 -3.69 -2.31 -2.31 0.12 1.38 3.81 3.69 3.69 -5.19 -3.81 -0.81 -6.81 -3.12 5.31 -2.19 4.62 5.19 6.81 -8.31 -5.88 -1.62 0.81 -5.19 -5.19 0.69 3.12 8.31 5.88 -6.81 -9.81 2.31 -1.62 -6.69 -7.62 -9.12 0.69 3.12 -0.81 -8.31 0.81 6.81 9.81 9.12 5 6 6 5 5 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 47 48 49 50 51 57 57 58 58 59 59 61 61 62 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 81 82 85 86 92 92 93 93 95 95 96 96 97 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 116 117 120 121 2 3 4 52 5 63 65 64 66 67 68 69 70 77 78 71 72 73 74 75 76 81 82 79 80 79 80 83 83 85 86 84 84 87 87 98 99 100 101 102 103 104 105 112 113 107 106 109 108 111 110 117 116 114 114 115 115 118 118 121 120 119 119 122 122 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3570 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 31 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E000000000000000000000000000000000000003460C1830000000000015400001A00000800000C14B09803300E80000600880220D208000208002420000088010688C81D273286351AA27B23A5C0150FB987CAEC3CCE20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-benzoyl]oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trihydroxybenzoic acid [2,3-dihydroxy-5-[oxo-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-[oxo-(3,4,5-trihydroxyphenyl)methoxy]phenyl]-oxomethoxy]-2-oxanyl]methoxy]methyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2,3-dihydroxy-5-[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2,3-bis(oxidanyl)-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4-bis(oxidanyl)-5-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-phenyl]carbonyloxy]oxan-2-yl]methoxycarbonyl]phenyl] 3,4,5-tris(oxidanyl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trihydroxybenzoic acid [2,3-dihydroxy-5-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3-galloyloxy-4,5-dihydroxy-benzoyl)oxy]tetrahydropyran-2-yl]methoxycarbonyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C76H52O46/c77-32-1-22(2-33(78)53(32)92)67(103)113-47-16-27(11-42(87)58(47)97)66(102)112-21-52-63(119-72(108)28-12-43(88)59(98)48(17-28)114-68(104)23-3-34(79)54(93)35(80)4-23)64(120-73(109)29-13-44(89)60(99)49(18-29)115-69(105)24-5-36(81)55(94)37(82)6-24)65(121-74(110)30-14-45(90)61(100)50(19-30)116-70(106)25-7-38(83)56(95)39(84)8-25)76(118-52)122-75(111)31-15-46(91)62(101)51(20-31)117-71(107)26-9-40(85)57(96)41(86)10-26/h1-20,52,63-65,76-101H,21H2/t52-,63-,64+,65-,76+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LRBQNJMCXXYXIU-PPKXGCFTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1700.1729741 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C76H52O46 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1701.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 778 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1700.1729741 122 5 5 0 0 0 0 0 1 -1