492390 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 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 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 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 23 23 24 24 25 25 26 27 27 28 29 30 30 31 33 18 19 15 21 17 22 16 42 19 43 20 44 21 22 28 47 29 48 31 50 32 49 33 51 34 52 16 17 35 18 36 19 37 20 38 39 40 41 23 24 25 27 26 30 26 28 29 31 45 32 33 34 46 32 34 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 2 2 15 2 16 17 35 3 1 16 4 15 18 36 3 1 17 3 15 19 37 3 1 18 1 16 20 38 3 1 19 1 5 17 39 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 7.8163 7.8003 6.0682 9.5705 6.0465 9.5901 6.0682 6.9343 5.1804 4.3198 8.7202 6.9464 2.5381 2.5381 7.8003 8.7103 6.9343 8.7183 6.9182 9.5863 6.9343 6.0682 6.9343 5.2022 6.0682 5.2022 7.8443 6.0522 4.3083 4.3083 7.8523 6.9502 3.4022 3.4022 8.3348 8.7019 6.395 8.7195 6.3855 9.7961 10.1973 10.111 6.0393 10.1283 8.3776 4.3154 5.1733 3.7865 7.4821 9.256 2 2.5405 3.3334 0.2641 1.2642 1.261 3.2956 4.3092 -0.7359 0.7641 -3.2673 -2.7704 -3.281 -4.3051 -1.76 0.2883 1.2642 1.771 1.7642 2.8126 2.8057 3.3092 -0.2359 0.2641 -1.2358 -0.2359 -1.7358 -1.2358 -1.7427 -2.7774 -1.7705 0.2988 -2.7843 -3.3051 -1.2567 -0.215 0.95 1.151 2.07 3.4326 2.4884 2.7258 3.4146 1.5648 3.9156 4.6172 -1.4265 0.9188 -3.8873 -3.0866 -4.6172 -2.9689 -1.4521 0.9083 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 15 16 17 18 19 23 23 24 24 25 26 27 28 29 30 31 33 2 4 3 20 5 25 27 26 30 28 29 31 32 33 34 32 34 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 778 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783C00000000000000000000000000000000000000346080000000000000914000001A00000800000C14B09803300E80000600880220D208000200002420000088010688C819373282341A82710125C0150FB987CAECFCCEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4,5,11,14,20,21,22-octahydroxy-13-(hydroxymethyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 13-(hydroxymethyl)-3,4,5,11,14,20,21,22-octakis(oxidanyl)-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4,5,11,14,20,21,22-octahydroxy-13-methylol-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaene-8,17-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H18O14/c21-3-8-13(26)16-17(20(31)32-8)34-19(30)5-2-7(23)12(25)15(28)10(5)9-4(18(29)33-16)1-6(22)11(24)14(9)27/h1-2,8,13,16-17,20-28,31H,3H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GEAGRKQCZVLNAU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.06965524 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H18O14 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O)CO)O)OC2=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 244 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 482.06965524 34 5 0 5 0 0 0 0 1 -1