65238 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 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 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 27 27 28 28 29 29 30 30 31 32 32 33 34 35 36 37 37 38 38 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 52 53 54 55 56 57 57 58 58 61 62 65 66 30 31 27 33 28 34 29 35 31 36 32 39 33 34 35 36 39 51 85 52 86 53 87 54 88 55 89 56 90 59 91 60 92 61 93 62 94 63 95 64 96 65 97 66 98 67 99 28 29 68 30 69 31 70 32 71 72 73 74 37 38 40 41 43 44 45 46 42 47 48 49 50 57 58 52 75 51 76 54 77 53 78 56 79 55 80 62 81 61 82 59 59 60 60 63 63 66 83 65 84 64 64 67 67 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 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 27 2 28 29 68 1 1 28 3 27 30 69 1 1 29 4 31 27 70 2 1 30 1 28 32 71 1 1 31 1 5 29 72 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 8.5991 8.5991 6.8671 10.3312 10.3312 6.8671 6.8671 6.001 11.1972 9.4651 5.135 6.001 9.4651 4.269 2.5369 12.9292 14.6613 7.7331 2.5369 13.7953 12.0632 14.6613 13.7953 7.7331 4.269 6.001 8.5991 7.7331 9.4651 7.7331 9.4651 6.8671 7.7331 6.001 11.1972 10.3312 7.7331 5.135 6.001 12.0632 11.1972 6.001 8.5991 6.8671 4.269 5.135 12.9292 12.0632 11.1972 12.0632 6.8671 8.5991 4.269 3.403 12.9292 13.7953 5.135 6.8671 7.7331 3.403 12.9292 12.0632 13.7953 12.9292 6.8671 5.135 6.001 9.136 7.7331 9.4651 7.7331 10.0021 6.2565 6.655 9.136 6.3301 4.269 5.672 12.9292 11.5263 10.6603 12.0632 4.5981 7.404 6.001 9.4651 3.732 2.5369 13.4662 15.1982 7.1962 2 14.3322 11.5263 15.1982 13.7953 7.7331 3.732 5.4641 1 -2 -1 -1 1 2 -2 0.5 0.5 2.5 2 -5.5 -5.5 -3.5 -0.5 -3.5 -0.5 -6.5 -2.5 2 5 -2.5 4 5.5 5.5 6.5 -1 -0.5 -0.5 0.5 0.5 1 -2.5 -0.5 -0.5 2 -3.5 -1 2.5 -1 2.5 3.5 -4 -4 -0.5 -2 -0.5 -2 3.5 2 -5 -5 -2.5 -1 -2.5 -1 4 4 -5.5 -2 2.5 4 -2 3.5 5 5 5.5 -1.31 -1.12 -1.12 1.12 0.19 1.1077 0.4174 -3.69 -3.69 0.12 -2.31 0.12 -2.31 3.81 1.38 3.69 3.69 -6.12 -6.12 -3.81 0.12 -3.81 -0.81 -6.81 -2.19 2.31 5.31 -2.19 4.62 6.12 5.19 6.81 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 27 28 29 30 31 37 37 38 38 40 40 41 41 42 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 61 62 65 66 2 3 4 32 5 43 44 45 46 47 48 49 50 57 58 52 51 54 53 56 55 62 61 59 59 60 60 63 63 66 65 64 64 67 67 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E000000000000000000000000000000000000003460C1830000000000015400001A00000800000C14B09803300E80000600880220D208000200002420000088010688C819273282351AA2710125C0150FB987CAEC3CCE20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 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 [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-oxanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(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[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]oxan-2-yl]methyl 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 [(2R,3R,4S,5R,6S)-3,4,5,6-tetragalloyloxytetrahydropyran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QJYNZEYHSMRWBK-NIKIMHBISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 940.11818112 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H32O26 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 940.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 444 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 940.11818112 67 5 5 0 0 0 0 0 1 -1