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72 73 74 75 76 17 20 21 17 22 23 24 25 78 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2400 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 36 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0703E00780010000000000000000000000120000000240000000000000000000000001A00000880000814B08003000800000400000000000030000000000000000000000000110002000000220000050000060001C0600C0000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C11H20O35S8.8Al.16H2O/c12-47(13,14)36-1-3-4(41-49(18,19)20)5(42-50(21,22)23)6(43-51(24,25)26)9(38-3)39-11(2-37-48(15,16)17)8(45-53(30,31)32)7(44-52(27,28)29)10(40-11)46-54(33,34)35;;;;;;;;;;;;;;;;;;;;;;;;/h3-10H,1-2H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32)(H,33,34,35);;;;;;;;;16*1H2/q;8*+1;;;;;;;;;;;;;;;;/p-8/t3-,4-,5+,6-,7+,8+,9+,10-,11-;;;;;;;;;;;;;;;;;;;;;;;;/m1......................../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FTFYNJYNMCKWAJ-JQOFMKNESA-F Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1463.713824 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C11H44Al8O51S8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1464.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C1C(C(C(C(O1)OC2(C(C(C(O2)OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])COS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])COS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1463.713824 78 9 9 0 0 0 0 0 17 -1