70677973 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 15 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 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 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 1 1 1 1 1 1 1 14 -1 24 1 1 1 1 1 2 3 4 5 6 6 7 7 8 9 10 11 11 12 13 16 17 18 19 19 20 20 21 22 22 23 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 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 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 46 46 47 47 47 48 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 57 57 57 58 58 60 60 60 61 61 61 63 63 63 64 64 65 65 65 66 66 66 68 68 70 70 71 71 71 72 72 72 73 74 74 76 76 76 78 78 78 79 79 80 80 80 82 5 8 14 15 82 82 82 58 66 69 67 68 70 59 62 64 163 67 69 73 75 77 79 177 81 178 81 83 179 83 47 52 53 54 45 50 60 46 62 140 59 72 152 61 73 155 74 77 166 75 78 167 76 172 173 33 34 84 85 35 86 87 36 88 89 37 90 91 39 92 93 38 94 95 41 98 99 42 96 97 43 44 100 101 48 102 103 49 104 105 45 106 107 46 108 109 110 111 59 112 58 113 114 55 115 116 57 117 118 51 119 120 56 121 122 123 124 125 126 127 128 129 130 131 65 132 133 63 134 135 67 136 137 138 139 141 142 143 62 64 144 69 145 146 71 147 148 149 150 68 70 151 153 154 156 157 158 159 160 75 161 162 74 164 165 77 79 168 81 169 170 80 171 174 175 176 83 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 2 2 2 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 46 26 44 59 112 1 1 61 28 64 62 144 2 1 64 11 61 71 147 1 1 66 6 70 68 151 2 1 76 31 79 77 168 2 1 79 19 76 80 171 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 16.1254 14.1249 14.4909 15.4909 16.1254 14.3933 16.9914 16.1254 10.9292 8.3312 6.5991 17.8574 15.2594 17.1254 15.1254 5.7331 13.5273 3.135 0.5369 16.9914 16.1254 16.7229 15.8569 17.8574 11.7953 9.1972 11.7953 6.5991 4.001 14.3933 2.269 23.9196 24.7856 23.0536 25.6517 22.1876 26.5177 27.3837 21.3215 10.9292 28.2497 20.4555 10.9292 10.0632 11.7953 10.0632 16.9914 29.1158 19.5895 12.6613 12.6613 18.7235 17.3574 18.3574 29.9818 13.5273 18.7235 16.9914 10.9292 10.9292 7.4651 8.3312 13.5273 7.4651 30.8478 15.2594 17.8574 16.1254 14.3933 15.2594 8.3312 12.6613 5.7331 4.8671 13.5273 2.269 3.135 15.2594 1.403 1.403 16.1254 14.9909 15.8569 24.3182 23.5211 24.3871 25.1842 22.6551 23.4521 26.0502 25.2531 22.5861 21.789 26.1192 26.9162 20.923 21.7201 27.7823 26.9852 11.1413 11.5398 27.8512 28.6483 20.854 20.057 10.7172 10.3187 9.8512 9.4526 12.0073 12.4058 10.0632 16.7794 16.3808 29.5143 28.7172 19.191 19.988 12.8733 13.2719 12.4492 12.0507 19.0335 19.2604 18.4135 17.8944 17.0474 16.8205 17.8205 18.6674 18.8944 29.5833 30.3803 13.7394 14.1379 19.122 18.3249 17.2035 17.602 9.1972 11.2392 10.3923 10.6192 7.4651 13.3153 12.9167 7.4651 31.1578 31.3848 30.5378 14.7224 11.7953 15.7269 16.5239 6.5991 15.0473 14.6488 8.0212 8.8681 8.6412 12.2628 13.0598 6.5991 5.2656 4.4685 4.001 14.3933 2.8059 15.6579 14.8608 1.403 1.732 2.8059 2.023 1.403 0.783 0 17.5284 17.2599 14.12 20.889 22.255 20.523 15.12 11.12 11.62 13.12 1.12 3.62 0.62 10.12 9.62 14.12 14.12 1.12 3.62 3.62 2.12 2.62 1.12 21.389 22.889 17.12 6.62 2.12 2.62 2.62 2.12 2.12 1.12 11.62 11.12 11.12 11.62 11.62 11.12 11.62 11.12 4.12 11.12 11.62 5.12 3.62 5.62 2.62 16.62 11.62 11.12 7.12 8.12 17.62 17.986 16.254 11.12 8.62 11.62 15.62 2.12 7.12 2.12 2.62 9.62 1.12 11.62 11.62 11.12 11.12 10.12 12.62 0.62 2.12 2.12 2.62 2.62 2.12 2.62 2.62 2.62 3.62 2.12 21.389 21.889 12.0949 12.0949 10.6451 10.6451 10.6451 10.6451 12.0949 12.0949 12.0949 12.0949 10.6451 10.6451 10.6451 10.6451 12.0949 12.0949 3.5374 4.2277 10.6451 10.6451 12.0949 12.0949 5.7026 5.0123 4.2026 3.5123 5.0374 5.7277 2 17.2026 16.5123 12.0949 12.0949 10.6451 10.6451 6.5374 7.2277 8.7026 8.0123 17.0831 17.93 18.1569 18.296 18.523 17.676 15.944 15.717 16.564 10.6451 10.6451 8.0374 8.7277 12.0949 12.0949 15.0374 15.7277 1.5 7.6569 7.43 6.5831 2.74 10.2026 9.5123 0.5 11.0831 11.93 12.1569 11.93 3.24 10.6451 10.6451 3.24 13.2026 12.5123 0.0831 0.31 1.1569 1.645 1.645 0 3.095 3.095 1.5 1.5 1.81 3.095 3.095 2 0.81 0.81 3.62 4.24 3.62 2.43 2.31 21.699 5 6 5 5 5 6 46 61 64 66 76 79 26 28 11 6 31 19 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1830 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 49 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FFF82000000000000000000000000000000000000000000000000000000000000001F0010082000083CE18016020803C0071008400190188000000000000000008188000003501600802016400007360092000198D9A28000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-2-[5-[[(5S)-5-[[(2S,3R)-2-[[2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-6-[[2-(carboxymethylamino)-2-oxo-ethyl]amino]-6-oxo-hexyl]-methyl-amino]pentanoyloxy]-3-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-2-[5-[[(5S)-5-[[(2S,3R)-2-[[2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-oxoethyl]amino]-3-hydroxy-1-oxobutyl]amino]-6-[[2-(carboxymethylamino)-2-oxoethyl]amino]-6-oxohexyl]-methylamino]-1-oxopentoxy]-3-(1-oxohexadecoxy)propyl] 2-(trimethylammonio)ethyl phosphate;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>R</I>)-2-[5-[[(5<I>S</I>)-5-[[(2<I>S</I>,3<I>R</I>)-2-[[2-[[(2<I>S</I>,3<I>R</I>)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-6-[[2-(carboxymethylamino)-2-oxoethyl]amino]-6-oxohexyl]-methylamino]pentanoyloxy]-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-2-[5-[[(5S)-5-[[(2S,3R)-2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-6-[[2-(carboxymethylamino)-2-oxoethyl]amino]-6-oxohexyl]-methylamino]pentanoyloxy]-3-hexadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-2-[5-[[(5S)-5-[[(2S,3R)-2-[2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]ethanoylamino]-3-oxidanyl-butanoyl]amino]-6-[[2-(2-hydroxy-2-oxoethylamino)-2-oxidanylidene-ethyl]amino]-6-oxidanylidene-hexyl]-methyl-amino]pentanoyloxy]-3-hexadecanoyloxy-propyl] 2-(trimethylazaniumyl)ethyl phosphate;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2R)-2-[5-[[(5S)-5-[[(2S,3R)-2-[[2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]acetyl]amino]-3-hydroxy-butanoyl]amino]-6-[[2-(carboxymethylamino)-2-keto-ethyl]amino]-6-keto-hexyl]-methyl-amino]pentanoyloxy]-3-hexadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C50H95N8O17P.C2HF3O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-26-44(65)72-35-39(36-74-76(70,71)73-31-30-58(5,6)7)75-45(66)27-22-24-29-57(4)28-23-21-25-40(48(67)53-32-41(61)52-34-43(63)64)55-50(69)47(38(3)60)56-42(62)33-54-49(68)46(51)37(2)59;3-2(4,5)1(6)7/h37-40,46-47,59-60H,8-36,51H2,1-7H3,(H6-,52,53,54,55,56,61,62,63,64,67,68,69,70,71);(H,6,7)/t37-,38-,39-,40+,46+,47+;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NCMOYVMRHCOLKI-GCTIRREOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1224.64814435 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C52H96F3N8O19P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1225.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCN(C)CCCCC(C(=O)NCC(=O)NCC(=O)O)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(C(C)O)N.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCN(C)CCCC[C@@H](C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)N.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 401 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1224.64814435 83 6 6 0 0 0 0 0 2 -1