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1 1 1 1 1 1 1 2 2 2 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 10 14 16 20 52 1 1 11 13 17 19 53 1 1 12 15 21 18 54 2 1 19 1 28 11 55 2 1 20 2 29 10 56 2 1 21 3 12 30 57 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 6.2955 10.4065 5.718 9.3939 9.7543 3.2719 2.092 13.0108 7.3172 8.913 6.5336 6.9734 7.4734 8.7394 6.2073 8.413 6.0336 7.9734 5.8145 9.8818 6.7237 7.2767 9.7236 5.4198 9.2212 5.0604 8.1384 4.8839 10.6641 6.8721 8.0694 9.9124 4.4382 9.0482 9.1144 4.2574 4.7355 4.1017 10.5158 11.5947 7.8027 6.0898 3.8048 3.171 11.2979 12.3769 7.9511 6.2382 3.0226 12.2285 7.1688 9.234 7.08 7.2641 5.6026 10.4924 6.325 9.8013 4.9598 7.6589 7.9594 10.4958 3.9648 5.2204 4.1937 9.9388 11.6867 8.2877 5.5128 8.9972 10.3652 3.0576 3.7128 2.686 11.2059 12.9539 8.5281 5.7532 2 13.5878 6.8322 -3.9425 -0.9021 1.1379 -4.9782 2.299 -1.0274 -4.5227 -4.2524 5.0684 -1.4894 -2.3554 0.1382 -2.6975 -0.5046 -0.5046 -2.3554 -1.4894 0.1382 -3.0589 -1.7605 1.1127 -3.7204 -0.1635 0.1771 -3.0126 -1.8607 1.1666 -3.4249 -2.3834 2.1016 -4.396 0.8609 -0.1716 -4.0398 1.5304 -1.1974 -4.4138 -2.8019 -3.3723 -2.0175 2.4676 2.7246 -4.7797 -3.1679 -3.9953 -2.6405 3.4565 3.7135 -4.1568 -3.6294 4.0795 -2.2765 -1.7043 -0.6606 -3.6416 -1.6526 1.5875 -2.7938 -2.4725 1.5596 -5.0062 1.0707 0.2288 -4.8 -2.1888 -3.5992 -1.4044 2.0813 2.4977 -5.4546 2.1936 -0.4457 -5.3928 -2.7816 -4.6085 -2.4136 3.6834 4.0998 -5.1359 -4.0255 5.4546 5 5 6 8 8 8 8 8 8 8 8 8 5 5 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 10 11 12 13 13 14 14 15 15 16 17 18 19 20 21 22 23 24 25 26 27 28 28 29 29 30 30 31 32 33 37 38 39 40 41 42 43 44 45 46 47 48 52 53 54 16 22 18 23 17 24 25 26 27 28 29 30 31 32 33 34 36 35 37 38 39 40 41 42 34 35 36 43 44 45 46 47 48 49 49 50 50 51 51 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1080 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07C3C000000000000000000000000000001224480003060C1830000000068015400001A00000800000D14A098023006800006008002204200000208002020000888000608880C272286311A827820A5C01508B80780E0FC0EA0000108001800004000021000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>R</I>,3<I>R</I>,10<I>R</I>,11<I>R</I>,18<I>S</I>,19<I>S</I>)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.1<SUP>2,5</SUP>.1<SUP>10,13</SUP>.0<SUP>21,25</SUP>.0<SUP>9,27</SUP>.0<SUP>17,26</SUP>]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KUTVNHOAKHJJFL-ZSIJVUTGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 678.18898253 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C42H30O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 678.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 149 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 678.18898253 51 6 6 0 0 0 0 0 1 -1