16758046 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 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 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 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 22 24 24 25 26 26 26 28 28 31 31 32 32 33 33 35 35 35 18 19 19 21 15 44 16 45 17 46 20 47 23 52 25 53 27 54 29 30 34 55 36 56 36 16 17 37 18 38 19 39 20 40 41 42 43 23 25 23 24 29 27 30 27 28 29 31 30 32 33 35 34 48 34 36 49 50 51 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 15 3 16 17 37 3 1 16 4 15 18 38 3 1 17 5 15 19 39 3 1 18 1 16 20 40 3 1 19 1 17 2 41 2 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 5.135 6.8671 5.135 3.403 6.8671 2.5369 8.637 5.0971 5.1208 9.4871 6.0308 8.6508 10.4284 11.2829 5.135 4.269 6.001 4.269 6.001 3.403 6.8671 7.7551 7.7671 6.891 5.967 8.6269 5.979 7.7628 8.623 6.8948 9.5388 7.7508 9.5509 8.6508 10.397 10.4207 5.672 3.732 6.538 4.269 6.001 3.8015 3.0044 4.5981 3.403 6.8671 2 7.2114 10.0788 10.9291 10.7153 8.6418 4.5626 4.5792 8.1139 10.9677 -2.0658 -2.0658 -5.0658 -4.0658 -4.0658 -2.5658 -1.0349 -1.0349 1.0133 0.4933 2.5067 5.0658 5.0348 3.5282 -4.0658 -3.5658 -3.5658 -2.5658 -2.5658 -2.0658 -1.0658 0.5 -0.5416 1.0033 -0.5416 1.9967 0.5 2.5 0.9967 2.0033 2.5 3.5416 3.5416 4.0658 1.9867 4.0349 -4.3758 -3.2558 -3.2558 -1.9458 -1.9458 -1.5909 -1.5909 -5.3758 -4.6858 -4.6858 -2.2558 3.8474 1.4546 1.6685 2.5188 -1.6548 -0.7207 0.7116 5.3758 5.3407 3 3 3 3 6 8 8 8 8 8 8 8 8 8 8 8 8 15 16 17 18 19 21 21 22 22 24 25 26 26 28 31 32 33 3 4 5 20 2 23 25 23 24 27 27 28 31 32 33 34 34 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 881 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C000000000000000000000000000000000000003460C1000000000000C14000001A00000800000C14B09803320E800006008802A0D208000208002420000088010688C81D373686341AA27963A5E0150FB987CBEEFCEEE100030800184000C200061000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-anthracene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-anthracenecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,6,8-tetrahydroxy-1-methyl-9,10-dioxo-7-[(2R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(2R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-methyl-3,5,6,8-tetrakis(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,6,8-tetrahydroxy-9,10-diketo-1-methyl-7-[(2R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-anthracene-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H20O14/c1-4-8-5(2-6(24)9(4)21(33)34)12(25)10-11(14(8)27)16(29)20(18(31)15(10)28)36-22-19(32)17(30)13(26)7(3-23)35-22/h2,7,13,17,19,22-24,26,28-32H,3H2,1H3,(H,33,34)/t7?,13?,17?,19?,22-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FTZKEIWUUDUSNG-LEZIZJMNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.08530531 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H20O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)O[C@@H]4C(C(C(C(O4)CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 252 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 508.08530531 36 5 1 4 0 0 0 0 1 -1