16757867 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 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 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 16 17 17 18 20 20 21 22 22 22 23 24 25 25 26 27 28 29 29 29 30 30 31 10 39 13 43 19 29 18 44 19 23 24 27 50 28 51 11 12 16 14 19 32 13 33 34 15 35 15 17 18 22 36 37 20 38 21 21 23 24 40 41 42 25 26 26 27 28 30 31 45 46 47 31 48 49 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 10 1 11 12 16 1 1 11 10 14 19 32 3 1 13 2 12 15 35 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 2.4967 4.4143 3.5541 6.1627 5.286 7.9111 7.9111 9.7483 9.7483 3.4966 4.4027 3.4966 4.4027 5.2967 5.2967 3 6.1627 6.1627 4.4143 7.0287 7.0287 2 7.9226 7.9226 8.8287 8.8287 9.7599 9.7599 3.5657 10.7037 10.7037 3.8688 3.2876 2.8858 4.9438 2.8947 3.5834 6.1627 2.1846 1.9976 1.38 2.0024 3.881 5.6258 2.9457 3.5728 4.1856 11.2394 11.2394 10.2816 10.2816 0.0507 2.6099 -1.9692 2.5753 -1.9492 -1.4593 2.6099 -1.5023 2.653 0.0545 -0.4593 1.0961 1.61 0.0753 1.0753 -0.8134 -0.4247 1.5753 -1.4593 0.0753 1.0753 -0.8173 -0.4593 1.61 0.0545 1.0961 -0.5024 1.6531 -2.9692 0.0328 1.1178 -0.7745 1.6798 0.99 1.9127 -1.4244 -1.0232 -1.0447 0.5864 -0.1973 -0.8197 -1.4373 2.9261 2.8853 -2.9764 -3.5891 -2.962 -0.2792 1.4299 -1.8185 2.9692 6 3 3 8 8 8 8 8 8 8 8 8 8 8 8 10 11 13 14 14 15 17 18 20 25 25 26 27 28 30 1 19 2 15 17 18 20 21 21 26 27 28 30 31 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 768 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0783C000000000000000000000000000000000000003060C1800000000000C14000001A00000800000D54A09802320E800006008802A0D208000200002420000888010608C808373682151280714025E011089987CBECFCCEC100030000180000C200061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2<I>R</I>)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1<I>H</I>-tetracene-1-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (2R)-2-ethyl-2,4,5,7,10-pentakis(oxidanyl)-6,11-bis(oxidanylidene)-3,4-dihydro-1H-tetracene-1-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2R)-2-ethyl-2,4,5,7,10-pentahydroxy-6,11-diketo-3,4-dihydro-1H-tetracene-1-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H20O9/c1-3-22(30)7-12(25)13-8(17(22)21(29)31-2)6-9-14(19(13)27)20(28)16-11(24)5-4-10(23)15(16)18(9)26/h4-6,12,17,23-25,27,30H,3,7H2,1-2H3/t12?,17?,22-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RWCVSDKDFSVZNF-DYWFVNMLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.11073221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H20O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@]1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 162 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.11073221 31 3 1 2 0 0 0 0 1 -1