53231601 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 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 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 50 3 56 3 57 3 60 3 67 3 70 3 71 3 72 3 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 21 22 22 23 23 23 23 24 24 24 26 26 26 27 27 28 28 28 28 29 29 30 31 32 32 32 11 17 14 25 18 73 17 25 7 8 33 34 9 35 36 16 37 38 15 39 40 12 13 41 42 14 18 43 17 44 45 19 46 47 48 49 51 52 53 20 50 54 55 22 56 21 57 27 58 59 24 60 25 26 61 62 29 63 64 32 65 66 30 67 30 31 68 69 31 70 71 72 74 75 76 1 1 1 1 1 1 2 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 2 1 1 1 2 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 11 1 14 18 43 1 1 16 8 50 20 21 57 1 1 19 13 56 22 24 60 1 1 27 21 67 30 28 71 1 1 29 24 70 31 28 72 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 8.0622 5.4641 6.3301 8.9282 4.5981 8.9282 8.0622 9.7942 7.1962 10.6603 7.1962 9.7942 11.5263 6.3301 6.3301 9.7942 8.9282 7.1962 12.3923 10.6603 11.5263 13.2583 3.732 13.2583 4.5981 2.866 12.3923 13.2583 14.1244 13.2583 14.1244 2 8.5297 9.3267 8.4607 7.6636 10.0063 10.4048 6.7976 7.5947 10.2617 11.0588 7.7331 10.1928 9.3957 11.9248 11.1278 6.7287 5.9316 9.2573 6.6401 5.7932 6.0201 7.4082 7.8067 12.3923 10.6603 11.1278 11.9248 13.7953 3.3335 4.1306 13.0463 12.6477 3.2646 2.4675 12.3923 12.6477 13.0463 14.6613 13.7953 14.6613 6.3301 1.69 1.4631 2.31 -1.25 -1.75 -3.25 -2.75 -0.25 1.25 1.75 1.75 1.25 -1.75 -1.75 -1.25 -1.25 -1.25 1.75 2.75 -1.75 -2.75 -1.75 3.25 2.75 -1.25 -1.75 -0.25 -1.25 -1.25 3.25 1.75 0.25 2.75 1.25 -1.75 0.7751 0.7751 2.225 2.225 1.1674 1.8577 0.7751 0.7751 -2.225 -2.225 -2.06 -0.7751 -0.7751 -0.7751 -0.7751 -0.7751 -0.7751 3.06 2.2869 2.06 1.2131 -3.3326 -2.6423 -2.37 3.87 2.275 2.275 -1.56 -2.225 -2.225 0.3326 -0.3577 -0.7751 -0.7751 3.87 1.8577 1.1674 -0.06 3.06 1.56 -3.87 -1.2131 -2.06 -2.2869 6 11 1 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 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 22 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000002000000808010000080110120001000240000580000B00038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1R)-1-(butanoyloxymethyl)-2-hydroxy-ethyl] (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioeicosa-5,8,11,14-tetraenoic acid [(2R)-1-hydroxy-3-(1-oxobutoxy)propan-2-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>)-1-butanoyloxy-3-hydroxypropan-2-yl] (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-butanoyloxy-3-hydroxypropan-2-yl] (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-butanoyloxy-3-oxidanyl-propan-2-yl] (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioicosa-5,8,11,14-tetraenoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z,14Z)-5,6,8,9,11,12,14,15-octatritioeicosa-5,8,11,14-tetraenoic acid [(1R)-1-(butyryloxymethyl)-2-hydroxy-ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C27H44O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-27(30)32-25(23-28)24-31-26(29)21-4-2/h8-9,11-12,14-15,17-18,25,28H,3-7,10,13,16,19-24H2,1-2H3/b9-8-,12-11-,15-14-,18-17-/t25-/m1/s1/i8T,9T,11T,12T,14T,15T,17T,18T InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZNJJMSAICQHWIR-AZDMKTDMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.38466850 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C27H44O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [3H]/C(=C(\[3H])/C/C(=C(/[3H])\C/C(=C(/[3H])\C/C(=C(/[3H])\CCCC(=O)O[C@H](CO)COC(=O)CCC)/[3H])/[3H])/[3H])/CCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 464.38466850 32 1 1 0 4 4 0 8 1 -1