6483057 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 4 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 24 24 25 26 6 10 14 63 15 64 5 6 27 28 9 29 30 31 32 8 11 33 34 12 35 36 13 37 38 14 15 39 16 40 41 17 42 43 18 44 45 46 47 48 20 49 50 51 52 19 53 22 54 55 21 56 23 57 58 25 59 26 60 25 26 61 62 65 66 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 13 9 44 18 19 53 1 1 16 11 49 20 21 56 1 1 22 19 59 25 24 65 1 1 23 21 60 26 24 66 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 5.135 2.5369 3.403 6.8671 7.7331 6.001 6.001 5.135 8.5991 4.269 6.8671 4.269 9.4651 3.403 4.269 6.8671 3.403 10.3312 10.3312 7.7331 8.5991 11.1972 9.4651 10.3312 11.1972 10.3312 7.2656 6.4685 7.3346 8.1316 5.6025 6.3996 5.6025 6.3996 5.5335 4.7365 8.9976 8.2006 4.269 7.0791 7.4776 3.8705 4.6675 9.4651 3.8015 3.0044 4.481 4.8796 6.3301 3.713 2.866 3.093 10.8681 10.1191 9.7206 7.7331 8.2006 8.9976 11.7341 9.4651 9.7206 10.1191 2 3.403 11.7341 10.8681 -1.25 -1.75 -3.25 -1.25 -1.75 -1.75 1.25 1.75 -1.25 -1.75 1.75 1.25 -1.75 -1.25 -2.75 2.75 1.75 -1.25 -0.25 3.25 2.75 0.25 3.25 1.75 1.25 2.75 -0.7751 -0.7751 -2.225 -2.225 -2.225 -2.225 0.7751 0.7751 2.225 2.225 -0.7751 -0.7751 -1.13 1.1674 1.8577 0.7751 0.7751 -2.37 -0.7751 -0.7751 -3.3326 -2.6423 3.06 2.2869 2.06 1.2131 -1.56 0.3326 -0.3577 3.87 2.275 2.275 -0.06 3.87 1.8577 1.1674 -1.44 -3.87 1.56 3.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 379 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A080020200000006008000204200000000002000000808000000080110020001000240000580000B00038000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoxy]propane-1,3-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoxy]propane-1,3-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoxy]propane-1,3-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-23(21-24)22-25/h6-7,9-10,12-13,15-16,23-25H,2-5,8,11,14,17-22H2,1H3/b7-6-,10-9-,13-12-,16-15- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CUJUUWXZAQHCNC-DOFZRALJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.29774513 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H40O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCC=CCC=CCCCCOC(CO)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CO)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 364.29774513 26 0 0 0 4 4 0 0 1 -1