70438367 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 11 11 8 8 8 8 8 8 8 8 8 8 8 7 7 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 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 17 18 19 19 20 20 21 21 22 22 24 25 25 26 27 28 29 29 29 30 31 31 32 32 32 33 33 33 34 36 36 37 18 45 19 46 21 47 23 24 55 27 56 26 34 61 35 62 63 64 65 20 32 33 35 59 60 18 19 20 38 18 21 22 39 40 23 24 26 41 25 29 23 27 28 30 31 28 30 35 42 43 44 34 36 48 49 50 51 52 53 54 37 37 57 58 1 1 1 1 1 1 2 1 1 1 1 2 1 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 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 16 18 20 19 38 2 1 17 18 22 21 39 2 1 18 3 17 16 40 2 1 19 4 16 23 24 1 1 20 14 16 26 41 1 1 21 5 17 25 29 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 7.87 7.87 8.0544 7.1884 10.3043 8.0544 5.9633 9.8028 4.5243 11.64 4.5282 0.5369 8.1259 6.306 3.6564 7.1884 8.9204 8.0544 7.1884 6.2944 9.8144 8.9204 8.0544 6.2944 10.7205 5.3884 9.8144 5.3884 9.3044 10.7205 11.6516 5.4458 7.1778 11.6516 4.5243 12.5954 12.5954 7.195 9.6598 8.5914 5.7605 9.8377 8.9882 8.7711 8.5914 6.7898 9.9881 11.6444 5.762 4.9125 5.1296 7.4815 7.7182 6.874 5.3541 10.3361 13.1311 13.1311 3.1206 3.654 12.1734 1.0739 0 8.6628 7.5889 0 2.5584 9.5107 6.0107 9.4171 5.5107 5.5325 5.4761 8.5348 5.433 5.4866 6.3177 12.6353 9.5453 6.9832 8.0107 8.0107 8.5107 7.0107 8.5454 8.5454 7.0107 6.5107 6.476 8.0315 8.0315 6.476 6.9899 9.4056 6.9899 8.5884 10.0553 10.0352 6.433 6.4866 8.0532 6.9682 8.8607 7.5914 8.8207 8.8605 9.7217 9.9389 9.0894 9.8207 5.5358 9.9504 9.2084 10.5886 10.3715 9.522 9.4948 10.339 10.5757 5.4177 5.1599 8.3653 6.6561 6.6711 7.6032 5.1168 6.6277 6.6277 12.9453 12.9453 5 5 5 5 5 6 8 8 8 8 8 8 16 17 18 19 20 21 25 25 30 31 34 36 38 39 3 4 14 5 30 31 34 36 37 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C30000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE198063206834002008802A1521002820000202000088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000300000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H24N2O9.2Na.2H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;;;/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);;;2*1H2/t12-,13-,14+,17+,21-,22+;;;;/m1..../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FFSYYPWZCINLON-ODQZHCRPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.14884828 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H28N2Na2O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.O.O.[Na].[Na] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.O.O.[Na].[Na] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 204 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.14884828 37 6 6 0 0 0 0 0 5 -1