16145527 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 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 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 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 31 31 31 32 32 33 33 34 34 35 35 36 37 37 38 38 39 39 40 40 41 42 42 43 43 44 44 45 46 47 47 48 49 49 50 50 51 51 52 52 53 54 54 56 56 59 59 60 60 61 61 62 62 63 64 65 65 66 66 67 18 20 17 22 34 41 28 93 45 100 46 101 55 105 57 106 58 107 63 108 64 109 68 110 16 17 19 69 15 18 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51 52 54 56 59 60 53 53 61 62 55 55 57 57 58 58 64 63 65 66 67 67 68 68 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C000000000000000000000000000001224480003060C1830000000048015400001A00000800000D14A098023006800006008002204200000208002020000888000608880C272286311A827820A5C01508B80780E0FC0EA0000308001800004000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-5-yl]vinyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]benzene-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2<I>S</I>,3<I>S</I>)-4-[(<I>E</I>)-2-[(2<I>R</I>,3<I>S</I>)-3-[(2<I>S</I>,3<I>S</I>)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-[3,5-bis(oxidanyl)phenyl]-2-(4-hydroxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-2-(4-hydroxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2S,3S)-4-[(E)-2-[(2R,3S)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)coumaran-4-yl]-2-(4-hydroxyphenyl)coumaran-5-yl]vinyl]-6-hydroxy-2-(4-hydroxyphenyl)coumaran-3-yl]resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-52,54-65H/b3-1+/t50-,51-,52+,54+,55+,56-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WZKKRZSJTLGPHH-WHSOPTDBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 906.26762677 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C56H42O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 906.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C=CC4=CC5=C(C=C4)OC(C5C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[C@@H]2[C@H](C3=C(C=C(C=C3O2)O)/C=C/C4=CC5=C(C=C4)O[C@H]([C@H]5C6=C7[C@@H]([C@H](OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 210 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 906.26762677 68 6 6 0 1 1 0 0 1 -1