16133855 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 16 17 17 18 18 19 19 20 21 22 23 24 25 25 26 26 27 27 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 42 43 43 44 44 45 45 46 47 47 48 48 49 50 51 51 52 52 54 54 55 55 56 56 57 57 58 59 59 60 60 63 64 65 65 66 66 67 16 20 15 22 30 34 23 88 49 103 50 104 53 105 61 106 62 107 63 108 64 109 68 110 15 18 19 69 16 17 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11.5734 6.5683 14.3804 18.7709 15.4782 9.8765 15.5225 20.7762 5.3362 8.8003 2.4615 12.6483 16.1926 12.5452 16.7762 15.2464 13.5143 11.7405 15.2464 14.3804 11.0727 14.3804 13.5143 16.5033 13.2896 7.0683 17.7762 11.4299 6.2636 7.873 10.0942 10.4513 7.5624 7.0683 8.8515 15.8354 17.4818 9.7835 13.0833 14.2401 5.313 18.2762 18.2762 10.1407 9.1622 8.2302 9.5194 17.7924 16.1461 7.9343 6.2023 9.2087 13.8276 14.9844 19.2762 19.2762 17.1246 5.1068 4.5687 14.7782 19.7762 6.2023 7.9343 4.1563 3.6182 7.0683 3.412 13.1684 16.8051 13.1238 17.0579 14.3804 12.9774 6.516 5.8242 11.8439 9.6801 15.2287 17.8958 9.1768 12.494 14.3679 17.9662 17.9662 10.5548 8.7481 13.8434 8.0376 10.126 8.4712 5.6653 13.6998 15.5737 19.5862 19.5862 17.3172 5.5683 4.6966 4.0284 3.1567 7.0683 18.9635 15.6708 9.6839 15.3946 21.0862 5.3362 8.8003 2 -1.0201 -2.4133 3.6062 1.7846 2.9028 3.979 4.8928 -4.8755 -0.2154 -0.9237 -0.9237 1.4173 -1.2154 0.5893 -2.2041 -0.2154 0.2846 -0.7154 -0.8103 -0.7154 -1.2154 -1.5546 0.7846 0.2846 1.5399 -2.872 2.0763 -0.2154 0.1402 2.6599 2.6599 -1.3484 0.3465 3.6105 1.0763 2.4537 2.2842 1.7461 -0.3978 -3.8505 -2.5613 2.3493 -1.0814 0.6506 1.297 1.5032 4.3548 3.198 2.6966 3.2347 0.5763 0.5763 4.1485 -4.5183 -3.2291 -1.0814 0.6506 3.4409 1.3708 3.0171 -4.2076 -0.2154 -0.4237 -0.4237 1.0601 2.7065 -0.9237 1.728 -1.5528 0.6855 -1.9812 -0.7677 -1.8354 0.5946 1.7946 3.0974 0.6017 -1.8098 2.1563 1.2846 -0.27 -4.0431 -1.9546 -1.6184 1.1876 1.7584 1.0417 2.0946 4.9441 3.0702 0.8863 0.8863 -5.125 -3.0365 -1.6184 1.1876 4.0302 0.9567 3.6238 0.4534 3.1205 -1.5437 3.4921 4.5683 5.4822 -5.4822 -0.7523 -1.5437 -1.5437 1.8314 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 6 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 13 14 15 16 17 17 18 18 19 19 20 22 23 25 25 26 26 27 28 28 29 30 31 31 32 33 34 35 35 36 37 38 40 41 42 42 43 44 47 48 49 50 51 52 54 55 56 57 59 60 63 64 65 66 18 25 26 28 20 23 21 24 22 29 21 32 24 37 38 40 41 35 43 44 33 42 34 36 39 39 47 51 52 48 50 49 54 55 59 60 56 57 53 53 58 58 64 63 61 61 62 62 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 00000371F07C3C000000000000000000000000000001224480003060C1830000000048015400001A00000800000D14A098023006800006008002204200000208002020000888000608880C272286311A827820A5C01508B807C0E0FC0EE000030800180000C000061000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]vinyl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-4-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-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydrobenzofuran-3-yl]-4-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>R</I>,3<I>R</I>)-6-[(2<I>R</I>,3<I>R</I>)-5-[(<I>E</I>)-2-[(2<I>R</I>,3<I>R</I>)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-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-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-4-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-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-[3,5-bis(oxidanyl)phenyl]-2-(4-hydroxyphenyl)-6-oxidanyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-4-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-[(2R,3R)-6-[(2R,3R)-5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)coumaran-4-yl]vinyl]-2-(4-hydroxyphenyl)coumaran-3-yl]-4-hydroxy-2-(4-hydroxyphenyl)coumaran-3-yl]resorcinol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C56H42O12/c57-36-10-4-29(5-11-36)54-49(35-23-45(65)53-47(24-35)67-56(31-8-14-38(59)15-9-31)52(53)34-21-41(62)26-42(63)22-34)44-17-28(2-16-46(44)66-54)1-3-32-18-43(64)27-48-50(32)51(33-19-39(60)25-40(61)20-33)55(68-48)30-6-12-37(58)13-7-30/h1-27,49,51-52,54-65H/b3-1+/t49-,51-,52-,54+,55+,56+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SPRFPODGXUUTIB-APEUUSFDSA-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(O2)C=CC(=C3)C=CC4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC(=C9C(C(OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)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(O2)C=CC(=C3)/C=C/C4=C5[C@H]([C@@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=CC(=CC(=C7)O)O)C8=CC(=C9[C@H]([C@@H](OC9=C8)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)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