643961 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 24 25 25 25 26 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 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 4 10 11 16 5 12 13 17 6 14 15 18 23 24 25 26 70 27 71 28 72 29 73 74 75 76 77 30 47 31 57 47 57 26 27 64 26 28 65 27 28 66 67 68 69 30 78 79 31 80 81 82 33 34 83 84 35 85 86 37 87 88 40 89 90 38 39 91 92 41 93 94 42 95 96 43 97 98 46 99 100 44 103 104 45 101 102 49 105 106 48 107 108 50 111 112 51 109 110 48 115 116 52 113 114 53 117 118 54 119 120 56 121 122 55 123 124 58 125 126 57 127 128 59 129 130 60 131 132 61 133 134 62 135 136 63 137 138 139 140 141 142 143 144 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 1 1 1 1 1 1 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 5 28 26 65 2 1 25 6 27 28 66 1 1 26 7 23 24 67 1 1 27 8 23 25 68 1 1 30 19 29 31 80 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 6.8671 3.403 7.7331 6.001 4.269 7.7331 4.269 7.7331 6.001 7.7331 6.3671 2.903 2.5369 7.7331 8.7331 7.3671 3.903 6.7331 8.5991 10.3312 10.3312 11.1972 6.001 5.135 6.8671 5.135 6.8671 6.001 7.7331 8.5991 9.4651 12.0632 12.0632 11.1972 12.9292 17.2594 11.1972 16.3933 18.1254 12.9292 10.3312 15.5273 18.9914 10.3312 14.6613 13.7953 9.4651 9.4651 19.8574 13.7953 13.7953 20.7235 12.9292 14.6613 12.0632 21.5895 11.1972 14.6613 22.4555 15.5273 23.3215 15.5273 24.1876 6.538 4.5981 7.404 5.135 6.8671 6.538 4.269 8.27 5.4641 5.7471 2.283 2 8.27 9.0431 7.521 7.1225 8.0622 9.0666 9.8637 12.2753 12.6738 11.8512 11.4526 10.9851 10.5866 13.1413 13.5398 17.6579 16.8608 11.4092 11.8078 15.9948 16.7919 17.7269 18.5239 12.7172 12.3187 15.9258 15.1288 10.1191 9.7206 19.3899 18.5929 10.5432 10.9417 14.0073 14.4058 14.2628 15.0598 19.4589 20.256 9.2531 8.8546 14.1938 13.3967 13.5832 13.1847 21.122 20.3249 12.5307 13.3278 14.8733 15.2719 12.4617 11.6647 21.191 21.988 14.4492 14.0507 22.854 22.057 15.7394 16.1379 22.923 23.7201 16.1473 15.5273 14.9073 24.4976 24.7245 23.8776 -4.595 -7.595 -9.095 -5.095 -8.095 -8.095 -6.095 -6.095 -9.095 -4.095 -3.729 -8.461 -7.095 -10.095 -9.095 -5.461 -6.729 -9.095 -1.595 -2.595 -1.595 -4.095 -6.095 -7.595 -7.595 -6.595 -6.595 -8.095 -3.095 -2.595 -3.095 3.405 4.405 2.905 4.905 -2.595 1.905 -3.095 -3.095 5.905 1.405 -2.595 -2.595 0.405 -3.095 6.405 -1.095 -0.095 -3.095 -2.595 7.405 -2.595 -3.095 7.905 -2.595 -3.095 -3.095 8.905 -2.595 9.405 -3.095 10.405 -2.595 -5.785 -7.285 -7.285 -5.975 -5.975 -8.405 -5.475 -6.405 -9.405 -3.729 -8.461 -7.405 -10.405 -8.5581 -2.5124 -3.2027 -2.285 -3.57 -3.57 2.8224 3.5127 4.9876 4.2973 3.4876 2.7973 4.3224 5.0127 -2.12 -2.12 1.3224 2.0127 -3.57 -3.57 -3.57 -3.57 6.4876 5.7973 -2.12 -2.12 1.9876 1.2973 -2.12 -2.12 -0.1776 0.5127 5.8224 6.5127 -3.57 -3.57 -3.57 -3.57 0.4876 -0.2027 -2.12 -2.12 7.9876 7.2973 -2.12 -2.12 -3.57 -3.57 7.3224 8.0127 -2.12 -2.12 -3.57 -3.57 9.4876 8.7973 -2.12 -2.12 8.8224 9.5127 -3.57 -3.57 10.405 11.025 10.405 -3.1319 -2.285 -2.0581 6 6 5 6 6 24 25 26 27 30 5 6 7 8 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E03000000000000000000000000000000000000300000000000000000000000001A00000820000814A08002020800000710084000900880000000000000000001000000011012000000024000050000030001C8E8A48000000000000000000200001000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] hexadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 hexadecanoic acid [(2R)-3-[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-(1-oxohexadecoxy)propyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>)-2-hexadecanoyloxy-3-[hydroxy-[(2<I>R</I>,3<I>S</I>,5<I>R</I>,6<I>R</I>)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R)-2-hexadecanoyloxy-3-[oxidanyl-[(2R,3S,5R,6R)-2,4,6-tris(oxidanyl)-3,5-diphosphonooxy-cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 palmitic acid [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,4,6-trihydroxy-3,5-diphosphonooxy-cyclohexoxy]phosphoryl]oxy-propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36?,37-,38-,39-,40+,41?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UZMPYXSDDZXMAI-OHKKONBVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 970.45849134 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H81O19P3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 971.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 303 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 970.45849134 63 5 5 0 0 0 0 0 1 -1