50935341 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 50 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 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 2 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 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 24 24 24 24 25 25 25 26 26 27 27 27 29 29 29 30 30 30 31 31 32 33 33 33 4 5 6 28 92 28 7 34 35 8 36 37 9 38 39 10 40 41 11 42 43 12 44 45 17 46 47 18 48 49 19 50 51 14 15 52 53 16 54 55 20 56 57 21 58 59 60 61 62 63 64 65 66 67 68 22 69 70 23 71 72 28 73 74 26 75 25 27 76 77 30 78 79 29 80 31 81 82 32 83 84 33 85 86 32 87 88 89 90 91 1 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 23 21 75 26 29 80 1 1 31 27 87 32 29 88 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 5.3001 0.5369 1.403 6.1661 4.434 5.3001 7.0321 3.568 4.434 7.8982 2.702 4.434 4.8671 5.7331 4.001 6.5991 8.7642 1.836 3.568 3.135 7.4651 2.269 8.3312 9.1972 8.3312 9.1972 9.1972 1.403 9.1972 8.3312 10.0632 10.0632 7.4651 6.5646 5.7676 4.8326 4.0355 5.5121 5.9107 6.6336 7.4306 3.1695 3.9666 4.222 3.8235 8.2967 7.4996 3.1005 2.3035 4.6461 5.0446 4.4685 5.2656 6.1316 5.3346 4.3996 3.6025 6.2006 6.9976 8.4542 9.3011 9.0742 1.526 1.299 2.146 3.258 3.0311 3.878 2.7365 3.5335 7.8637 7.0666 2.6675 1.8705 8.3312 9.8078 9.4092 7.7206 8.1191 9.7341 8.5866 8.9851 8.9851 8.5866 8.9417 8.5432 10.6002 10.6002 7.7751 6.9282 7.1551 0 3.5369 8.0119 6.5119 4.0369 4.0369 2.5369 3.5369 3.5369 2.0369 4.0369 4.0369 1.0369 7.5119 8.0119 8.0119 7.5119 3.5369 3.5369 0.5369 7.5119 8.0119 8.0119 7.5119 12.0119 12.5119 8.0119 11.0119 7.5119 9.0119 13.5119 10.5119 9.5119 14.0119 4.5119 4.5119 4.5119 4.5119 1.9543 2.6446 3.062 3.062 3.062 3.062 2.6196 1.9293 4.5119 4.5119 4.5119 4.5119 0.4543 1.1446 7.0369 7.0369 8.4868 8.4868 8.4868 8.4868 7.0369 7.0369 3 3.2269 4.0739 4.0739 3.2269 3 1.0739 0.2269 0 7.0369 7.0369 8.4868 8.4868 8.4868 8.4868 6.8919 11.9042 12.5945 12.6195 11.9293 7.7019 11.1195 10.4293 9.5945 8.9042 13.4042 14.0945 10.8219 9.2019 14.5488 14.3219 13.4749 7.7019 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 339 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 23 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000800000000000000000000000000000000000000000000000001A00000800000800808000020800000200880020D2080000000020000008080100000800001200010000400004800008000388C8A08000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H32O2.3C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*1-3-4-2;/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3*1,3-4H2,2H3;/b7-6-,10-9-;;;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OBKQNCFGJZVTSE-YLLHCXABSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.353709 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C30H59O2Sn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCCCCCCCC(=O)O.CCCC[Sn](CCCC)CCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCC[Sn](CCCC)CCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 37.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.353709 33 0 0 0 2 2 0 0 2 -1