5497157 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 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 2 2 2 3 3 3 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 19 19 20 20 21 22 23 23 23 24 24 25 25 25 26 27 27 28 29 29 29 30 30 31 31 32 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 45 45 45 46 46 46 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 55 55 56 56 56 57 57 58 58 59 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 65 65 65 66 66 67 67 67 67 68 69 4 10 11 16 5 12 13 17 6 14 15 18 25 23 24 26 76 27 77 28 78 29 79 80 81 82 83 30 44 31 47 44 47 24 26 70 27 71 26 28 72 73 28 74 75 30 84 85 31 86 87 88 33 34 89 90 35 91 92 36 93 94 38 95 96 37 97 98 39 99 100 40 101 102 41 103 104 42 105 106 43 107 108 46 109 110 45 111 112 48 47 113 114 49 115 116 51 119 120 50 117 118 53 121 122 52 123 124 54 128 129 125 126 127 55 130 56 131 57 132 133 58 134 63 139 60 61 135 136 62 137 138 64 140 141 65 142 143 66 144 145 68 146 147 148 149 69 150 68 69 152 153 151 154 1 1 1 2 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 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 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 23 5 24 26 70 1 1 24 6 23 27 71 1 1 25 4 26 28 72 1 1 26 7 25 23 73 2 1 27 8 28 24 74 2 1 28 9 25 27 75 1 1 30 19 29 31 86 1 1 54 52 130 55 56 131 1 1 57 56 134 58 63 139 1 1 64 61 146 68 67 151 1 1 66 63 150 69 67 154 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 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 9.7942 7.1962 5.4641 9.7942 8.0622 6.3301 9.7942 6.3301 8.0622 9.7942 10.7942 6.3301 7.6962 4.5981 4.9641 8.7942 6.6962 5.9641 11.5263 9.7942 10.6603 8.0622 8.0622 7.1962 8.9282 8.9282 7.1962 8.0622 10.6603 10.6603 9.7942 5.4641 5.4641 6.3301 4.5981 6.3301 7.1962 4.5981 7.1962 3.732 8.0622 3.732 8.0622 11.5263 8.9282 2.866 8.9282 12.3923 2.866 2 12.3923 13.2583 2 13.2583 14.1244 14.9904 15.8564 16.7224 19.3205 20.1865 18.4545 21.0526 16.7224 17.5885 21.9186 17.5885 16.7224 16.7224 17.5885 7.5252 6.6592 9.4651 8.9282 7.7331 7.5252 10.3312 6.3301 7.5252 11.1042 6.3301 8.3162 4.0611 4.3441 11.2708 10.8723 11.1972 9.5822 9.1836 5.252 4.8535 5.6762 6.0747 6.5422 6.9407 4.386 3.9875 6.1181 5.7196 7.4082 7.8067 4.8101 5.2087 6.9841 6.5856 3.52 3.1215 8.2742 8.6728 3.9441 4.3426 7.8501 7.4516 9.1403 9.5388 2.654 2.2554 3.0781 3.4766 13.0029 12.6044 1.788 1.3894 11.7817 12.1803 1.38 2 2.62 13.8689 13.4704 12.7214 14.1244 15.3889 14.5919 15.8564 19.719 18.922 19.788 20.5851 17.2594 18.056 18.853 21.4511 20.654 16.5104 16.1119 17.5885 21.6086 22.4555 22.2286 18.1254 16.1855 16.1119 16.5104 18.1254 5.94 10.44 8.44 6.94 9.94 8.94 8.94 6.94 5.94 4.94 5.94 10.94 11.306 7.94 9.306 5.94 9.574 7.574 2.94 1.94 1.44 1.94 8.94 8.44 7.44 8.44 7.44 6.94 4.44 3.44 2.94 -4.56 -5.56 -4.06 -6.06 -3.06 -2.56 -7.06 -1.56 -7.56 -1.06 -8.56 -0.06 1.94 0.44 -9.06 1.44 1.44 -10.06 -10.56 0.44 -0.06 -11.56 -1.06 -1.56 -1.06 -1.56 -1.06 3.44 2.94 2.94 3.44 -0.06 3.44 2.94 0.44 1.94 2.94 1.44 9.25 8.13 7.75 9.06 7.13 6.63 8.63 6.32 5.63 6.4769 11.56 11.306 8.25 9.306 4.3323 5.0226 3.75 3.5226 2.8323 -3.9774 -4.6677 -6.1426 -5.4523 -4.6426 -3.9523 -5.4774 -6.1677 -2.4774 -3.1677 -3.1426 -2.4523 -7.6426 -6.9523 -0.9774 -1.6677 -6.9774 -7.6677 -1.6426 -0.9523 -9.1426 -8.4523 0.5226 -0.1677 -0.1426 0.5477 -8.4774 -9.1677 -10.6426 -9.9523 1.3323 2.0226 -9.9774 -10.6677 0.5477 -0.1426 -11.56 -12.18 -11.56 -0.1677 0.5226 -1.37 -2.18 -0.5851 -0.5851 -2.18 3.915 3.915 2.4651 2.4651 -1.37 2.4651 2.4651 3.915 3.915 0.5226 -0.1677 4.06 2.4031 2.63 3.4769 0.13 3.25 2.0477 1.3574 1.75 6 5 6 5 6 6 6 23 24 25 26 27 28 30 5 6 4 7 8 9 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 44 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3E03000000000000000000000000000000000000300000000000000000000000001A00000820000814A08002020800000710884020D208800000002000000808010000080110120001000240000580000B0003C8E8A48000000000000000000200001000008000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(1R)-1-[[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxymethyl]-2-octadecanoyloxy-ethyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid [(2R)-1-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(1-oxooctadecoxy)propan-2-yl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>)-1-[hydroxy-[(1<I>R</I>,2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-icosa-5,8,11,14-tetraenoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-1-octadecanoyloxy-3-[oxidanyl-[(1R,2R,3S,4R,5R,6S)-2,3,6-tris(oxidanyl)-4,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z,14Z)-eicosa-5,8,11,14-tetraenoic acid [(1R)-1-[[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxymethyl]-2-stearoyloxy-ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C47H85O19P3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)63-39(37-61-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-62-69(59,60)66-45-42(50)43(51)46(64-67(53,54)55)47(44(45)52)65-68(56,57)58/h11,13,17,19,22,24,28,30,39,42-47,50-52H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,59,60)(H2,53,54,55)(H2,56,57,58)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43+,44+,45-,46-,47-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CNWINRVXAYPOMW-FCNJXWMTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 8.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1046.48979147 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C47H85O19P3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1047.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 303 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1046.48979147 69 7 7 0 4 4 0 0 1 -1