23725093 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 15 11 8 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 20 -1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 12 13 13 14 15 16 17 18 19 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 34 34 35 35 35 36 37 37 37 39 39 39 40 40 40 41 41 41 43 43 43 43 44 44 44 45 45 45 45 46 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 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 64 64 64 65 65 65 66 66 66 67 67 67 68 68 68 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 76 76 76 77 77 77 80 80 80 81 81 82 82 83 83 83 84 84 84 86 86 86 87 87 17 18 20 21 20 32 33 29 35 31 97 33 98 34 102 36 38 42 78 80 69 79 81 75 78 79 82 87 85 196 197 30 36 95 38 40 106 42 51 111 69 179 180 75 83 184 85 86 191 30 31 88 33 89 32 90 34 91 92 93 94 37 38 96 39 99 100 101 103 104 105 41 42 107 108 109 110 44 47 112 113 48 114 115 46 49 116 117 50 118 119 52 120 121 53 122 123 54 124 125 55 126 127 63 69 128 57 129 130 56 131 132 58 133 134 59 135 136 60 137 138 61 139 140 62 141 142 64 143 144 65 145 146 66 147 148 67 149 150 70 153 154 68 151 152 71 155 156 73 157 158 72 159 160 74 161 162 75 163 164 76 165 166 77 167 168 78 169 170 79 171 172 173 174 175 176 177 178 81 82 181 182 183 185 186 84 85 187 188 189 190 87 192 193 194 195 1 1 1 2 7 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 29 4 31 30 88 2 1 30 23 33 29 89 2 1 31 5 29 32 90 3 1 32 3 31 34 91 1 1 33 3 6 30 92 1 1 35 4 38 37 96 2 1 40 24 41 42 107 1 1 51 25 69 63 128 2 1 80 11 81 82 181 3 1 83 27 84 85 187 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 17.8574 17.8574 30.8478 30.8478 29.1158 32.5799 29.1158 33.4459 30.8478 27.3837 14.3933 28.2497 14.3933 24.7856 13.5273 15.2594 16.9914 18.7235 22.1876 17.3574 18.3574 17.4244 32.5799 29.1158 28.2497 26.5177 23.9196 21.3215 30.8478 31.7139 29.9818 29.9818 31.7139 29.1158 29.9818 33.4459 29.1158 29.9818 34.3119 29.1158 29.9818 28.2497 7.4651 6.5991 10.9292 10.9292 8.3312 5.7331 10.0632 11.7953 27.3837 9.1972 4.8671 10.0632 11.7953 4.001 10.0632 9.1972 12.6613 3.135 10.9292 9.1972 26.5177 12.6613 2.269 11.7953 8.3312 13.5273 27.3837 25.6517 1.403 8.3312 12.6613 13.5273 24.7856 0.5369 7.4651 13.5273 14.3933 15.2594 15.2594 16.1254 23.0536 23.0536 22.1876 20.4555 19.5895 31.3848 31.7139 29.9818 29.9818 32.2508 28.5052 28.9037 32.5799 29.9818 28.5788 32.5799 29.4258 28.5788 28.8058 28.5788 34.0019 34.8489 34.6219 28.5788 29.6527 29.6718 30.5187 30.2918 28.7867 7.0666 7.8637 6.9976 6.2006 11.5398 11.1413 10.3187 10.7172 8.7297 7.9326 5.3346 6.1316 9.4526 9.8512 12.4058 12.0073 27.9207 8.7987 9.5957 5.2656 4.4685 10.6738 10.2753 11.1847 11.5832 3.6025 4.3996 10.4617 9.6647 8.5866 8.9851 13.2719 12.8733 3.5335 2.7365 10.5307 11.3278 9.8078 9.4092 12.0507 12.4492 26.9162 26.1192 1.8705 2.6675 12.1938 11.3967 7.7206 8.1191 14.1379 13.7394 25.2531 26.0502 1.8015 1.0044 8.9417 8.5432 12.2628 13.0598 12.9167 13.3153 0.2269 0 0.8469 7.7751 6.9282 7.1551 26.5177 25.9808 14.7224 15.8699 15.4714 23.9196 15.7269 16.5239 23.0536 23.6736 23.0536 22.4336 21.3215 20.057 20.854 19.988 19.191 17.9614 16.8875 2.62 0.8879 10.12 7.12 8.12 10.12 11.12 9.62 5.12 4.12 2.62 0.62 4.62 3.62 4.12 6.12 3.12 2.12 1.12 1.754 3.486 19.1569 8.12 5.12 2.62 0.62 2.12 2.62 8.12 8.62 8.62 9.62 9.62 10.12 6.62 8.62 7.12 5.62 8.12 4.12 3.62 3.62 2.62 3.12 11.62 10.62 3.12 2.62 12.12 10.12 2.12 2.62 3.12 13.12 9.12 2.62 3.12 13.62 8.62 3.12 2.62 14.62 2.62 7.62 2.62 3.12 15.12 7.12 1.12 2.12 3.12 16.12 2.62 6.12 2.62 2.62 16.62 3.12 5.62 3.12 4.12 2.62 2.62 3.62 2.12 2.12 2.62 7.81 8 8 10.24 9.31 10.2277 9.5374 7.5 7.24 8.43 10.74 7.6569 7.43 6.5831 11.43 7.5831 7.81 8.6569 5.43 4.43 3.0831 3.31 4.1569 2.31 2.145 2.145 3.595 3.595 11.5123 12.2026 10.7277 10.0374 3.595 3.595 2.145 2.145 12.2277 11.5374 10.0123 10.7026 1.81 2.145 2.145 3.595 3.595 13.0123 13.7026 9.2277 8.5374 2.145 2.145 3.595 3.595 13.7277 13.0374 8.5123 9.2026 3.595 3.595 2.145 2.145 14.5123 15.2026 7.7277 7.0374 3.095 3.095 2.145 2.145 3.595 3.595 15.2277 14.5374 7.0123 7.7026 1.645 1.645 3.595 3.595 16.0123 16.7026 2.145 2.145 6.2277 5.5374 3.1569 2.31 2.0831 17.1569 16.93 16.0831 0 0.93 3.43 4.0123 4.7026 1.5 2.145 2.145 2 3.62 4.24 3.62 3.24 1.645 1.645 3.095 3.095 19.4669 19.4669 5 6 3 5 5 5 5 5 3 6 29 30 31 32 33 35 40 51 80 83 4 23 5 34 6 4 24 25 81 27 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1970 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 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 54 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07FBE22000000000000000000000000000000000000240000000000000000000000001E0010082000083CF18007020802C00710084001901882000000000000000081C80000135012008024174000071600970001FCFBA78000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxo-pentanoyl]amino]propanoyl]amino]ethyl 2,3-di(hexadecanoyloxy)propyl phosphate;hydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(2R,3R,4R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-1-oxopropyl]amino]-1-oxopropyl]amino]-5-amino-1,5-dioxopentyl]amino]-1-oxopropyl]amino]ethyl 2,3-bis(1-oxohexadecoxy)propyl phosphate;hydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(2<I>S</I>)-2-[[(4<I>R</I>)-4-[[(2<I>S</I>)-2-[[(2<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,6<I>R</I>)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]ethyl 2,3-di(hexadecanoyloxy)propyl phosphate;hydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-oxopentanoyl]amino]propanoyl]amino]ethyl 2,3-di(hexadecanoyloxy)propyl phosphate;hydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-azanyl-5-oxidanylidene-pentanoyl]amino]propanoyl]amino]ethyl 2,3-di(hexadecanoyloxy)propyl phosphate;hydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sodium;2-[[(2S)-2-[[(4R)-4-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-5-amino-5-keto-pentanoyl]amino]propanoyl]amino]ethyl 2,3-di(hexadecanoyloxy)propyl phosphate;hydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C59H109N6O19P.Na.H2O/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-50(69)79-40-46(83-51(70)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)41-81-85(77,78)80-38-37-61-56(73)42(3)62-49(68)36-35-47(55(60)72)65-57(74)43(4)63-58(75)44(5)82-54-52(64-45(6)67)59(76)84-48(39-66)53(54)71;;/h42-44,46-48,52-54,59,66,71,76H,7-41H2,1-6H3,(H2,60,72)(H,61,73)(H,62,68)(H,63,75)(H,64,67)(H,65,74)(H,77,78);;1H2/q;+1;/p-1/t42-,43-,44+,46?,47+,48+,52+,53?,54+,59+;;/m0../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SARBMGXGWXCXFW-NXTQPLNWSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1276.74102120 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C59H110N6NaO20P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1277.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)C(C)NC(=O)CCC(C(=O)N)NC(=O)C(C)NC(=O)C(C)OC1C(C(OC(C1O)CO)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC.O.[Na+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)[C@H](C)NC(=O)CC[C@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H](O[C@@H](C1O)CO)O)NC(=O)C)OC(=O)CCCCCCCCCCCCCCC.O.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 380 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1276.74102120 87 10 8 2 0 0 0 0 3 -1