23671849 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 11 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 -1 1 2 2 3 4 4 5 6 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 26 26 26 27 27 27 29 29 29 30 30 30 6 25 26 25 28 29 28 31 31 9 10 32 33 11 34 35 13 36 37 12 38 39 14 40 41 15 42 43 16 44 45 17 46 47 18 48 49 19 50 51 20 52 53 21 54 55 22 56 57 23 58 59 24 60 61 25 62 63 64 65 66 27 28 67 68 69 70 30 31 71 72 73 74 7 1 1 2 1 1 2 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 1 1 1 1 1 1 26 2 27 28 67 3 1 29 4 30 31 71 3 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 2 8.0622 8.9282 5.4641 6.3301 2.866 3.732 15.8564 16.7224 14.9904 17.5885 18.4545 14.1244 19.3205 13.2583 20.1865 12.3923 21.0526 11.5263 21.9186 10.6603 22.7846 9.7942 23.6506 8.9282 7.1962 7.1962 6.3301 4.5981 4.5981 3.732 16.2549 15.4579 16.3239 17.121 14.5919 15.3889 17.987 17.1899 18.056 18.853 14.5229 13.7258 19.719 18.922 12.8598 13.6569 19.788 20.5851 12.7908 11.9938 21.4511 20.654 11.1278 11.9248 21.5201 22.3171 11.0588 10.2617 23.1831 22.3861 9.3957 10.1928 23.3406 24.1876 23.9606 7.7331 7.8162 7.1962 6.5762 4.5981 3.9781 4.5981 5.2181 0.25 -0.25 1.25 0.25 -1.25 -0.25 1.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 1.25 -0.25 -0.25 -1.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7869 -0.56 0.2869 0.56 1.25 1.87 1.25 0.37 -1.25 -1.87 -1.25 3 3 26 29 27 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 469 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783820000000000000000000000000000000000000000000000000000000000000001A00000000000814A0800202080000040008000090080200000000000000000140000001001200000402000004000002000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-octadecanoyloxypropanoyloxy)propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-[1-oxo-2-(1-oxooctadecoxy)propoxy]propanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-octadecanoyloxypropanoyloxy)propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-octadecanoyloxypropanoyloxy)propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-octadecanoyloxypropanoyloxy)propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;2-(2-stearoyloxypropanoyloxy)propionate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H44O6.Na/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27;/h20-21H,4-19H2,1-3H3,(H,26,27);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ODFAPIRLUPAQCQ-UHFFFAOYSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.29573337 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H43NaO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 450.29573337 31 2 0 2 0 0 0 0 2 -1