5748168 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 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 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 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 29 30 30 31 32 33 33 34 34 35 35 36 37 38 38 40 41 42 42 44 45 45 46 46 48 48 50 51 52 52 53 53 54 54 55 55 56 57 58 58 59 59 61 62 21 32 24 36 22 75 26 77 37 50 39 81 40 82 41 83 44 84 47 51 43 49 85 50 51 56 90 57 91 60 92 61 93 62 94 63 95 22 23 64 25 65 27 35 26 28 66 30 67 68 29 69 31 33 31 38 34 70 71 32 40 72 42 37 41 36 44 39 73 45 39 43 74 46 43 47 76 48 49 78 47 79 49 80 52 53 54 55 58 59 57 86 56 87 60 60 62 88 61 89 63 63 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 21 1 22 23 64 1 1 22 3 21 25 65 1 1 24 2 26 28 66 3 1 26 4 24 29 69 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 9.4109 5.6534 6.8188 3.9339 8.5507 10.3324 7.6221 7.109 2.3921 11.1615 5.2881 5.1512 10.2827 10.284 7.6443 11.1081 9.3646 12.8627 14.6178 14.6024 8.5507 7.679 8.5623 5.2881 7.6674 4.2993 7.6683 5.9116 3.6758 8.5276 6.8865 9.3993 7.6683 4.0411 9.4683 5.0299 8.5623 5.4777 9.4683 8.4995 6.8865 10.3034 5.9116 3.3792 5.4254 9.3914 10.2994 3.7522 4.7822 9.4109 11.1538 9.3993 12.016 10.2595 8.5276 8.516 10.248 12.8858 12.0083 9.3762 12.8704 13.748 13.7403 9.2917 7.1385 5.0616 7.0581 7.4486 3.6862 3.2655 3.1467 7.0245 10.0041 4.8577 6.2783 10.8404 3.3208 6.0395 9.3818 3.3638 10.8706 7.6078 6.6545 2 4.7665 10.8 7.9943 12.8906 11.469 7.6371 11.6486 9.898 12.3234 14.6226 14.5976 -1.0102 -1.0793 -0.4802 0.9315 3.569 2.5585 -4.0212 3.6328 -2.3559 -4.0758 3.2172 -4.5736 3.589 -5.569 7.0587 7.0988 8.0787 -8.089 -5.1024 -7.1024 -0.5002 -0.9902 0.4997 -0.1484 -1.9901 0.0006 1.0344 0.6334 -0.7812 -2.5001 0.4109 -2.0102 2.0344 -1.7121 1.0135 -1.8612 2.569 1.5344 2.0552 -3.5414 2.6578 -2.5275 2.4353 -2.5164 -2.8248 -4.0795 -3.5691 -3.4889 -3.6442 4.0789 -5.0757 5.0789 -5.5824 5.5888 5.5688 6.5688 6.5888 -5.0891 -6.5824 7.0787 -7.089 -5.5958 -6.5957 -0.0838 -1.294 0.4287 -1.8754 -2.5702 0.093 -0.3164 -1.1045 -0.1936 0.7015 1.5344 -0.784 -2.2175 1.0239 -2.9101 -4.6994 -3.9722 2.2506 -4.641 4.0545 -2.8361 -5.0598 5.2851 5.2526 -4.4691 -6.8882 7.6787 6.795 8.3948 -8.3948 -4.4825 -7.7224 6 5 8 8 3 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 21 22 23 23 24 26 27 27 28 28 30 30 32 33 33 34 34 35 36 37 38 40 41 42 44 45 46 48 52 52 53 53 54 55 56 57 58 59 61 62 64 3 27 35 28 4 31 33 31 38 32 40 42 37 41 36 44 39 45 39 43 46 43 47 48 49 47 49 54 55 58 59 57 56 60 60 62 61 63 63 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1950 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3E000000000000000000000000000000000000003468C1820400000000915400001A00000800000C14A09802300E800006008802A0D208020208002420000088014688C80D373286351A827B21A5C0150BB987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R)-2-[3,5-dihydroxy-6-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-8-[(3R)-3,5,7-trihydroxychroman-2-yl]benzo[7]annulen-1-yl]-3,5-dihydroxy-chroman-7-yl] 3,4,5-trihydroxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4,5-trihydroxybenzoic acid [(2R,3R)-2-[3,5-dihydroxy-6-oxo-4-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-1-benzo[7]annulenyl]-3,5-dihydroxy-3,4-dihydro-2H-1-benzopyran-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2<I>R</I>,3<I>R</I>)-2-[3,5-dihydroxy-6-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-8-[(3<I>R</I>)-3,5,7-trihydroxy-3,4-dihydro-2<I>H</I>-chromen-2-yl]benzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2<I>H</I>-chromen-7-yl] 3,4,5-trihydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R)-2-[3,5-dihydroxy-6-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-8-[(3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-1-yl]-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3R)-2-[3,5-bis(oxidanyl)-6-oxidanylidene-8-[(3R)-3,5,7-tris(oxidanyl)-3,4-dihydro-2H-chromen-2-yl]-4-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-benzo[7]annulen-1-yl]-3,5-bis(oxidanyl)-3,4-dihydro-2H-chromen-7-yl] 3,4,5-tris(oxidanyl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4,5-trihydroxybenzoic acid [(2R,3R)-2-[4-galloyloxy-3,5-dihydroxy-6-keto-8-[(3R)-3,5,7-trihydroxychroman-2-yl]benzocyclohepten-1-yl]-3,5-dihydroxy-chroman-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C43H32O20/c44-17-7-23(45)21-12-30(52)39(61-33(21)8-17)14-1-19-20(11-32(54)41(35(19)38(57)29(51)2-14)63-43(59)16-5-27(49)37(56)28(50)6-16)40-31(53)13-22-24(46)9-18(10-34(22)62-40)60-42(58)15-3-25(47)36(55)26(48)4-15/h1-11,30-31,39-40,44-50,52-56H,12-13H2,(H,51,57)/t30-,31-,39?,40-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TUJOKWPTOVJHLY-JBJHRQGLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.14869341 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H32O20 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4OC(=O)C5=CC(=C(C(=C5)O)O)O)O)C6C(CC7=C(C=C(C=C7O6)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)C4=CC(=C(C5=C(C(=O)C=C(C=C45)C6[C@@H](CC7=C(C=C(C=C7O6)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 351 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 868.14869341 63 4 3 1 0 0 0 0 1 -1