50932190 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 13 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 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 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 1 4 2 2 3 3 4 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 89 34 90 33 34 91 92 9 11 35 36 10 12 37 38 13 39 40 14 41 42 15 43 44 16 45 46 17 47 48 18 49 50 19 51 52 20 53 54 21 55 56 22 57 58 23 59 60 24 61 62 25 63 64 26 65 66 27 67 68 28 69 70 29 71 72 30 73 74 31 75 76 32 77 78 33 79 80 34 81 82 83 84 85 86 87 88 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 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 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 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 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 6.3491 0.5369 0.5369 1.403 1.403 6.5991 7.4651 7.4651 6.5991 6.5991 8.3312 8.3312 5.7331 5.7331 9.1972 9.1972 4.8671 4.8671 10.0632 10.0632 4.001 4.001 10.9292 10.9292 3.135 3.135 11.7953 11.7953 2.269 2.269 12.6613 12.6613 1.403 1.403 7.8637 7.0666 7.8637 7.0666 6.2006 6.9976 6.2006 6.9976 7.9326 8.7297 7.9326 8.7297 6.1316 5.3346 6.1316 5.3346 9.5957 8.7987 9.5957 8.7987 4.4685 5.2656 4.4685 5.2656 9.6647 10.4617 9.6647 10.4617 4.3996 3.6025 4.3996 3.6025 11.3278 10.5307 11.3278 10.5307 2.7365 3.5335 2.7365 3.5335 11.3967 12.1938 11.3967 12.1938 2.6675 1.8705 2.6675 1.8705 12.9713 13.1982 12.3513 12.9713 13.1982 12.3513 0 0 7.136 6.0622 0 4 8.0369 2.5 6.5369 10.5739 4 8.0369 3.5 7.5369 3.5 7.5369 4 8.0369 4 8.0369 3.5 7.5369 3.5 7.5369 4 8.0369 4 8.0369 3.5 7.5369 3.5 7.5369 4 8.0369 4 8.0369 3.5 7.5369 4.475 4.475 8.5119 8.5119 3.025 3.025 7.062 7.062 3.025 3.025 7.062 7.062 4.475 4.475 8.5119 8.5119 4.475 4.475 8.5119 8.5119 3.025 3.025 7.062 7.062 3.025 3.025 7.062 7.062 4.475 4.475 8.5119 8.5119 4.475 4.475 8.5119 8.5119 3.025 3.025 7.062 7.062 3.025 3.025 7.062 7.062 4.475 4.475 8.5119 8.5119 3.4631 4.31 4.5369 7.5 8.3469 8.5739 3.69 7.7269 10.8839 10.8839 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 155 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 24 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000010000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C14H28O2.Al.H2O/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;;/h2*2-13H2,1H3,(H,15,16);;1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WQPSAEJYAWRKSY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.4099634 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H58AlO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.O.[Al] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCC(=O)O.O.[Al] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 75.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 501.4099634 34 0 0 0 0 0 0 0 4 -1