70627904 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 93 94 95 96 97 98 99 100 101 102 103 50 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 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 3 2 2 3 3 4 5 6 6 7 7 8 9 10 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 29 30 30 31 31 32 32 33 34 34 34 34 35 35 35 35 36 36 36 37 37 37 38 38 39 39 40 40 40 41 41 41 42 43 44 44 45 18 26 19 27 26 27 38 42 39 43 42 43 12 14 18 46 13 15 19 47 16 48 49 17 50 51 22 52 53 23 54 55 20 56 57 21 58 59 60 61 62 63 24 64 65 25 66 67 68 69 70 71 72 73 74 75 76 77 78 79 28 29 29 30 31 32 80 33 81 33 82 83 36 38 84 85 37 39 86 87 40 88 89 41 90 91 92 93 94 95 96 97 98 99 100 101 44 45 45 102 103 1 1 1 1 2 2 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 2 2 1 1 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 1 1 2 1 1 10 12 14 18 46 3 1 11 13 15 19 47 3 1 44 42 102 45 43 103 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 93 94 95 96 97 98 99 100 101 102 103 0 8.2331 11.6972 9.0991 9.9651 11.2642 7.8001 9.5321 8.6661 6.501 12.5632 5.635 12.5632 6.501 13.4292 4.769 13.4292 7.3671 11.6972 3.903 13.4292 5.635 14.2953 3.0369 14.2953 9.0991 10.8312 9.9651 10.8312 9.9651 11.6972 10.8312 11.6972 12.1302 6.068 12.1302 5.202 11.2642 6.934 12.9962 4.336 10.3982 8.6661 10.3982 9.5321 6.501 12.0263 6.0335 5.2365 12.3512 11.9526 6.7131 7.1116 13.0307 13.8278 4.3705 5.1675 13.6413 14.0398 7.7656 6.9685 11.4851 11.0866 4.3015 3.5044 13.2172 12.8187 5.325 5.0981 5.945 14.6053 14.8322 13.9853 2.7269 2.5 3.3469 14.6053 14.8322 13.9853 9.4282 12.2341 10.8312 12.2341 12.7408 12.3423 6.4666 5.6695 11.5196 11.9181 4.8035 5.6005 10.6536 11.0521 6.5355 7.3326 12.6862 13.5332 13.3062 4.646 3.799 4.026 10.9351 9.5321 8.4069 10.2769 12.2769 11.7769 12.2769 3.5369 5.5369 3.5369 4.0369 10.2769 13.7769 10.7769 14.7769 9.2769 13.2769 10.2769 15.2769 10.7769 13.2769 10.7769 16.2769 8.7769 13.7769 10.2769 16.7769 10.7769 11.7769 10.2769 10.7769 9.2769 10.2769 8.7769 9.2769 2.0369 5.5369 1.0369 5.0369 2.5369 5.0369 0.5369 5.5369 4.0369 5.0369 5.0369 5.5369 10.8969 14.0869 11.2519 11.2519 15.3595 14.6693 8.6943 9.3846 12.802 12.802 9.802 9.802 14.6943 15.3846 11.2519 11.2519 13.8595 13.1693 11.2519 11.2519 16.8595 16.1693 9.3139 8.4669 8.24 13.24 14.0869 14.3139 10.8139 9.9669 9.74 16.24 17.0869 17.3139 8.9669 10.5869 8.1569 8.9669 1.9293 2.6196 6.0119 6.0119 1.1446 0.4543 4.562 4.562 2.6446 1.9543 4.562 4.562 0 0.2269 1.0739 6.0739 5.8469 5 5.3469 6.1569 3 3 8 8 8 8 8 8 10 11 28 28 29 30 31 32 14 15 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 604 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C00000000000000800000000000000000000000300000000000000000010000001A00000000000D00A09802320880000400880220D208000200002400000888010008C808263280351882310024C00108A987CBC8A08E80000000001000000000000000200000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C24H38O4.C12H20O4.Sn/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2;1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3;7-8H,3-6,9-10H2,1-2H3;/b;8-7-; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZQMOMYCZKOOPEA-HXIBTQJOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 738.315371 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H58O8Sn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 737.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC.CCCCOC(=O)C=CC(=O)OCCCC.[Sn] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC.CCCCOC(=O)/C=C\C(=O)OCCCC.[Sn] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 738.315371 45 2 0 2 1 1 0 0 3 -1