24699 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 4 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 23 23 23 24 24 25 25 22 23 22 24 66 25 67 6 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 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 58 59 60 24 61 62 25 63 64 65 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 1 1 1 1 1 24 3 23 25 63 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 17.5885 16.7224 19.3205 21.0526 8.9282 9.7942 8.0622 10.6603 7.1962 11.5263 6.3301 12.3923 5.4641 13.2583 4.5981 14.1244 3.732 14.9904 2.866 15.8564 2 16.7224 18.4545 19.3205 20.1865 9.3267 8.5297 9.3957 10.1928 7.6636 8.4607 11.0588 10.2617 7.5947 6.7976 11.1278 11.9248 5.9316 6.7287 12.7908 11.9938 5.8626 5.0656 12.8598 13.6569 4.1996 4.9966 14.5229 13.7258 4.1306 3.3335 14.5919 15.3889 2.4675 3.2646 16.2549 15.4579 2.31 1.4631 1.69 18.056 18.853 19.8574 19.788 20.5851 19.8574 21.5895 0.095 -1.405 1.095 0.095 0.095 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 0.095 -0.405 -0.405 0.095 -0.405 0.5699 0.5699 -0.8799 -0.8799 -0.8799 -0.8799 0.5699 0.5699 0.5699 0.5699 -0.8799 -0.8799 -0.8799 -0.8799 0.5699 0.5699 0.5699 0.5699 -0.8799 -0.8799 -0.8799 -0.8799 0.5699 0.5699 0.5699 0.5699 -0.8799 -0.8799 -0.8799 -0.8799 0.5699 0.5699 0.6319 0.405 -0.4419 -0.8799 -0.8799 0.405 -0.8799 -0.8799 1.405 -0.215 3 24 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 281 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A0800202080000060008000090080000000000000000000100000001101200000002400005000003000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxypropyl octadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanoic acid 2,3-dihydroxypropyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxypropyl octadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dihydroxypropyl octadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-bis(oxidanyl)propyl octadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 stearic acid glyceryl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VBICKXHEKHSIBG-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.30830982 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H42O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.30830982 25 1 0 1 0 0 0 0 1 -1