16745534 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 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 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 10 11 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 30 30 31 31 32 32 32 32 33 33 33 34 35 35 36 36 37 37 39 39 39 40 40 41 44 44 45 48 49 50 50 51 52 52 53 53 54 54 55 55 56 56 57 57 58 59 60 60 61 61 63 64 66 67 31 34 28 38 30 42 29 48 34 49 41 43 37 51 36 82 38 42 43 45 83 46 84 47 85 46 48 49 51 58 92 59 93 62 94 63 95 64 96 65 97 66 98 67 99 68 100 29 31 69 30 70 34 71 37 72 33 35 36 73 38 39 74 75 40 41 43 76 77 78 46 79 80 42 44 45 47 81 47 50 52 54 55 53 56 57 60 61 59 86 58 87 64 88 63 89 62 62 67 90 66 91 65 65 68 68 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 28 2 29 31 69 1 1 29 4 28 30 70 1 1 30 3 29 34 71 1 1 31 1 28 37 72 3 1 32 33 35 36 73 1 1 33 32 38 39 74 1 1 34 1 5 30 75 1 1 36 8 32 43 76 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 99 100 7.9632 8.3746 5.5048 8.1497 6.465 5.0764 10.1059 7.3282 9.0114 3.9798 6.3368 3.3321 8.5463 2.3079 9.3643 7.5615 4.961 11.512 11.5623 9.6895 11.4671 5.4813 2.4732 3.4813 11.4463 14.2586 13.4364 8.1388 7.4151 6.4332 8.527 6.266 7.2615 6.9609 5.3772 6.6614 9.522 8.0475 7.6332 4.8772 4.8703 4.9248 6.0288 3.8357 3.8287 8.5146 3.3079 8.1022 5.465 8.9434 11.1009 4.9691 11.6847 8.8958 9.8322 3.9691 5.4731 10.6735 9.737 12.6798 11.2736 10.6259 4.9772 3.4732 3.9772 11.8575 13.2636 12.8525 7.4027 7.2452 5.8865 8.7892 7.0215 7.8604 7.2664 7.1827 9.354 10.0805 7.5094 7.0157 3.5319 7.1347 2.7121 9.0928 2 8.3447 9.8617 3.6566 6.0931 12.9347 10.6567 12.0839 10.211 11.4376 6.1013 2.1657 3.7938 11.8083 14.5136 14.0533 -1.0616 1.6634 0.1839 -0.677 -1.9084 4.7331 0.4794 4.9653 2.8748 0.6714 5.922 4.6493 5.6266 2.8754 4.0999 -2.5171 -1.0494 -0.5319 -1.8407 -4.7549 -3.8385 -5.3772 -3.6592 -5.3866 3.8265 1.8039 3.6271 0.6915 0.0015 -0.1878 -0.2327 3.3216 3.2265 -1.0401 2.8633 4.22 -0.3324 2.6084 4.1549 1.9973 3.7734 0.9985 4.9706 1.9813 3.7814 4.6272 2.8793 -1.6759 -1.9131 -2.2165 0.3797 -2.7815 1.1915 -3.2154 -1.7583 -2.7862 -3.6451 -2.299 -3.7561 1.0918 2.1031 -3.2978 -4.5135 -3.6545 -4.5182 2.9149 1.9036 2.8152 1.1165 -0.5948 -0.8387 -0.7945 3.7111 3.387 -1.5796 3.8843 -0.9292 -0.6015 4.7624 4.2105 1.4408 5.5544 4.6517 5.9195 2.3373 -3.4995 -1.139 -2.2507 -3.6422 0.5266 2.1649 -2.1759 -5.0901 -4.4578 -5.3743 -4.1976 -5.922 4.3299 1.2388 3.5652 5 6 6 3 6 6 5 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 28 29 30 31 32 33 34 35 35 36 40 41 44 45 50 50 52 52 53 53 54 55 56 57 58 59 60 61 63 64 66 67 69 4 71 37 73 39 5 40 41 8 44 45 47 47 54 55 56 57 60 61 59 58 64 63 62 62 67 66 65 65 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 1880 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 27 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E000000000000000000000000000000000000003468C1820000000000915400001A00000800000D14B09803300E80000600880220D208020208002420000088014688C81D373286351AA27B23A5C0150FB987CBEEFCCEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4S,5S,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4S,5S,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-7-[[oxo-(3,4,5-trihydroxyphenyl)methoxy]methyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]heneicosa-1(19),16(20),17-trien-11-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4<I>S</I>,5<I>S</I>,8<I>R</I>,11<I>S</I>,12<I>S</I>,13<I>S</I>,21<I>S</I>)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.1<SUP>4,8</SUP>.0<SUP>16,20</SUP>]henicosa-1(19),16(20),17-trien-11-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4S,5S,8R,11S,12S,13S,21S)-13,17,18-trihydroxy-2,10,14-trioxo-5,21-bis[(3,4,5-trihydroxybenzoyl)oxy]-7-[(3,4,5-trihydroxybenzoyl)oxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4S,5S,8R,11S,12S,13S,21S)-13,17,18-tris(oxidanyl)-2,10,14-tris(oxidanylidene)-5,21-bis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]-7-[[3,4,5-tris(oxidanyl)phenyl]carbonyloxymethyl]-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]henicosa-1(19),16(20),17-trien-11-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(4S,5S,8R,11S,12S,13S,21S)-5,21-digalloyloxy-7-(galloyloxymethyl)-13,17,18-trihydroxy-2,10,14-triketo-3,6,9,15-tetraoxatetracyclo[10.7.1.14,8.016,20]heneicosa-1(19),16(20),17-trien-11-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22?,24-,30-,31+,33-,34-,41-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YGVHOSGNOYKRIH-AAYPSMFASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 956.11309574 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H32O27 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 956.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)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)OCC2[C@@H]3[C@@H]([C@@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 447 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 956.11309574 68 8 7 1 0 0 0 0 1 -1