16218404 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 33 33 33 34 35 35 35 36 37 37 38 38 39 39 40 40 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 51 51 52 52 53 54 55 55 56 56 57 58 59 59 60 60 34 41 36 42 34 45 36 46 33 89 35 90 37 91 38 92 39 93 40 94 31 32 49 95 50 96 59 97 60 98 61 99 62 100 61 62 22 23 25 63 24 26 64 27 43 28 44 29 47 30 48 31 41 32 42 31 49 32 50 34 37 65 67 36 38 66 68 39 69 40 70 45 71 46 72 51 52 53 75 54 76 59 73 60 74 55 77 56 78 57 58 53 79 54 80 81 82 57 61 58 62 83 84 85 86 87 88 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 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 2 2 2 1 2 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21 22 25 23 63 2 1 22 21 26 24 64 2 1 33 5 34 37 65 1 1 34 1 3 33 67 3 1 35 6 36 38 66 1 1 36 2 35 4 68 2 1 37 7 39 33 69 2 1 38 8 40 35 70 2 1 39 9 37 45 71 1 1 40 10 38 46 72 1 1 45 3 39 59 73 1 1 46 4 40 60 74 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 10.4454 6.8671 12.1774 5.135 10.4454 6.8671 12.1774 5.135 13.9095 3.403 8.6967 8.6158 6.9488 10.3636 14.7755 2.5369 4.2697 13.0428 5.1241 12.1883 8.662 8.6504 9.5338 7.7787 7.8018 9.5106 9.5453 7.7671 7.8134 9.4991 8.6851 8.6273 11.3114 11.3114 6.001 6.001 12.1774 5.135 13.0435 4.269 10.4454 6.8671 10.4215 6.891 13.0435 4.269 6.9018 10.4107 6.9257 10.3868 11.3454 5.967 11.3334 5.979 6.0017 11.3108 6.0137 11.2987 13.9095 3.403 5.1318 12.1806 9.3932 7.9193 10.7745 6.001 11.3114 6.538 11.6405 4.5981 13.0435 4.269 13.0435 4.269 10.4071 6.9053 6.9018 10.4107 11.8848 5.4277 11.8655 5.447 5.4816 11.8308 13.511 14.308 3.8015 3.0044 10.4454 6.8671 12.7144 4.5981 13.9095 3.403 6.4192 10.8933 15.3124 2 4.2745 13.5821 3.5141 -3.5141 3.5141 -3.5141 5.5141 -5.5141 6.5141 -6.5141 5.5141 -5.5141 3.4998 -3.4998 3.5546 -3.5546 4.0141 -4.0141 1.0233 -1.0233 -0.4833 0.4833 0.5 -0.5 0.9899 -0.9899 1.0099 -1.0099 1.9898 -1.9898 2.0099 -2.0099 2.4998 -2.4998 5.0141 4.0141 -5.0141 -4.0141 5.5141 -5.5141 5.0141 -5.0141 2.5141 -2.5141 0.445 -0.445 4.0141 -4.0141 0.4857 -0.4857 2.5548 -2.5548 1.9898 -1.9898 0.9483 -0.9483 1.0099 -1.0099 2.0515 -2.0515 3.5141 -3.5141 0.5166 -0.5166 0.0665 -0.0665 4.7041 -5.6341 3.3941 -4.3241 5.8241 -5.8241 5.6341 -5.6341 3.3941 -3.3941 -0.1749 0.1749 -0.1343 0.1343 2.2957 -2.2957 0.63 -0.63 2.3697 -2.3697 3.0392 3.0392 -3.0392 -3.0392 6.1341 -6.1341 6.8241 -6.8241 6.1341 -6.1341 3.8769 -3.8769 3.7041 -3.7041 1.6433 -0.7174 6 6 8 8 8 8 8 8 8 8 8 8 8 8 6 3 6 5 5 5 6 6 8 8 8 8 5 5 8 8 8 8 8 8 8 8 21 22 23 23 24 24 25 25 26 26 27 28 29 30 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 55 56 63 64 27 43 28 44 29 47 30 48 41 42 49 50 5 1 6 2 7 8 9 10 51 52 53 54 59 60 55 56 57 58 53 54 57 58 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E000000000000000000000000000000000000003468C1830000000000C15400001A00000800000D14B09803300E800006008802A0D208000208002420000888010608C81D363686351AA27960A5E0110FB987CAE8FC8EC0000300001800008000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9H-anthracene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9<I>R</I>)-9-[(9<I>R</I>)-2-carboxy-4-hydroxy-10-oxo-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9<I>H</I>-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9<I>H</I>-anthracene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9R)-9-[(9R)-2-carboxy-5-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-10-oxidanylidene-9H-anthracen-9-yl]-5-[(3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-10-oxidanylidene-9H-anthracene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-keto-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-keto-5-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(60-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23-,24-,25-,26-,31-,32-,35+,36+,37-,38-,41-,42?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IPQVTOJGNYVQEO-GTCVFCFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 862.19564360 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C42H38O20 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 862.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 348 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 862.19564360 62 12 11 1 0 0 0 0 1 -1