60208219 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 20 12 8 8 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 2 2 3 3 3 4 5 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 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 58 22 6 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 12 33 34 13 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 19 47 48 20 49 50 21 51 52 22 53 54 55 56 57 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 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 8.0812 8.0812 0.5369 1.403 9.1972 8.3312 10.0632 7.4651 10.9292 6.5991 11.7953 5.7331 12.6613 4.8671 13.5273 4.001 14.3933 3.135 15.2594 2.269 16.1254 1.403 9.5957 8.7987 7.9326 8.7297 9.6647 10.4617 7.8637 7.0666 11.3278 10.5307 6.2006 6.9976 11.3967 12.1938 6.1316 5.3346 13.0598 12.2628 4.4685 5.2656 13.1288 13.9258 4.3996 3.6025 14.7919 13.9948 2.7365 3.5335 14.8608 15.6579 2.6675 1.8705 16.4354 16.6623 15.8154 0 0 2.5 6.5 5 6.5 6 6 6.5 6.5 6 6 6.5 6.5 6 6 6.5 6.5 6 6 6.5 6.5 6 6.975 6.975 5.525 5.525 5.525 5.525 6.975 6.975 6.975 6.975 5.525 5.525 5.525 5.525 6.975 6.975 6.975 6.975 5.525 5.525 5.525 5.525 6.975 6.975 6.975 6.975 5.525 5.525 5.525 5.525 6.975 6.975 5.9631 6.81 7.0369 6.19 2 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 202 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000028000000000000000000000000000000000000000000000000000000001A0000080000080080800002080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C18H36O2.Ca.Mg/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;/h2-17H2,1H3,(H,19,20);;/q;+2; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FDBIKVHRYHTBHI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.2191629 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H36CaMgO2+2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCC(=O)O.[Mg].[Ca+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCC(=O)O.[Mg].[Ca+2] 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 2021.05.07 348.2191629 22 0 0 0 0 0 0 0 3 -1