16757835 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 34 34 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 35 41 36 42 35 43 36 44 33 89 34 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 45 28 46 29 47 30 48 31 41 32 42 31 49 32 50 35 37 65 36 38 66 67 68 39 69 40 70 43 71 44 72 51 52 59 73 60 74 53 75 54 76 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 1 1 1 1 2 1 2 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 35 37 65 3 1 34 6 36 38 66 3 1 35 1 33 3 67 2 1 36 2 34 4 68 2 1 37 7 33 39 69 3 1 38 8 34 40 70 3 1 39 9 37 43 71 3 1 40 10 38 44 72 3 1 43 3 39 59 73 3 1 44 4 40 60 74 3 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 6.8671 10.4454 5.135 12.1774 6.8671 10.4454 5.135 12.1774 3.403 13.9095 8.6158 8.6967 10.3636 6.9488 2.5369 14.7755 13.0428 4.2697 12.1883 5.1241 8.6504 8.662 7.7787 9.5338 9.5106 7.8018 7.7671 9.5453 9.4991 7.8134 8.6273 8.6851 6.001 11.3114 6.001 11.3114 5.135 12.1774 4.269 13.0435 6.8671 10.4454 4.269 13.0435 6.891 10.4215 10.4107 6.9018 10.3868 6.9257 5.967 11.3454 5.979 11.3334 11.3108 6.0017 11.2987 6.0137 3.403 13.9095 12.1806 5.1318 7.9193 9.3932 6.001 10.7745 6.538 11.3114 4.5981 11.6405 4.269 13.0435 4.269 13.0435 6.9053 10.4071 10.4107 6.9018 5.4277 11.8848 5.447 11.8655 11.8308 5.4816 3.8015 3.0044 13.511 14.308 6.8671 10.4454 4.5981 12.7144 3.403 13.9095 10.8933 6.4192 2 15.3124 13.5821 4.2745 -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 5.0141 -4.0141 4.0141 -5.5141 5.5141 -5.0141 5.0141 -2.5141 2.5141 -4.0141 4.0141 -0.445 0.445 -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 -5.6341 4.7041 -4.3241 3.3941 -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 -0.7174 1.6433 6 6 8 8 8 8 8 8 8 8 8 8 8 8 3 3 5 5 3 3 3 3 8 8 3 3 8 8 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 45 28 46 29 47 30 48 41 42 49 50 5 6 1 2 7 8 9 10 51 52 59 60 53 54 55 56 57 58 53 54 57 58 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E000000000000000000000000000000000000003468C1830000000000C15400001A00000800000D14B09803300E800006008802A0D208000208002420000888010608C81D363686351AA27960A5E0110FB987CAE8FC8EC0000300001800008000060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9H-anthracene-2-carboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (9<I>R</I>)-9-[(9<I>R</I>)-2-carboxy-4-hydroxy-10-oxo-5-[(2<I>S</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9<I>H</I>-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2<I>S</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9<I>H</I>-anthracene-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R)-9-[(9R)-2-carboxy-5-[(2S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-10-oxidanylidene-9H-anthracen-9-yl]-5-[(2S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-10-oxidanylidene-9H-anthracene-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (9R)-9-[(9R)-2-carboxy-4-hydroxy-10-keto-5-[(2S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-keto-5-[(2S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9H-anthracene-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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 1.0.5 InChI iupac.org 2019.06.18 IPQVTOJGNYVQEO-FGFUYMSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 862.19564360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H38O20 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 862.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 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 2.1.5 OEChem openeye.com 2019.06.18 C1=CC2=C(C(=C1)O[C@H]3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7C(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 Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 348 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 862.19564360 62 12 4 8 0 0 0 0 1 -1