70694098 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 15 15 15 15 8 8 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 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 6 6 6 6 6 6 6 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 101 3 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 17 20 21 23 24 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 38 38 39 39 40 41 41 42 43 43 44 44 46 46 48 48 49 49 50 50 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 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 77 77 78 78 78 79 79 79 80 80 80 81 81 81 82 82 82 83 83 83 84 84 84 85 85 85 86 86 86 87 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 93 93 93 94 94 94 95 95 95 96 96 96 97 97 97 98 98 98 99 99 99 100 100 100 11 15 17 18 12 16 19 101 15 22 23 25 16 22 24 26 37 40 41 42 35 114 36 115 38 116 39 117 43 44 45 47 124 51 52 125 126 40 45 46 42 47 48 45 51 120 47 52 122 53 54 55 56 57 58 59 60 61 62 63 64 36 37 102 40 103 43 104 39 41 105 42 106 107 44 108 109 110 111 112 113 49 118 50 119 51 121 52 123 65 127 128 66 129 130 67 131 132 68 133 134 69 135 136 70 137 138 71 139 140 72 141 142 73 143 144 74 145 146 75 147 148 76 149 150 77 151 152 78 153 154 79 155 156 80 157 158 81 159 160 82 161 162 83 163 164 84 165 166 85 167 168 86 169 170 87 171 172 88 173 174 89 175 176 90 177 178 91 179 180 92 181 182 93 183 184 94 185 186 95 187 188 96 189 190 97 191 192 98 193 194 99 195 196 100 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 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 2 12 16 19 101 3 1 35 7 36 37 102 1 1 36 8 40 35 103 2 1 37 5 35 43 104 1 1 38 9 39 41 105 1 1 39 10 42 38 106 2 1 40 5 27 36 107 1 1 41 6 38 44 108 1 1 42 6 28 39 109 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 14.893 19.6399 16.4753 18.0576 13.0319 22.8859 11.1351 10.4628 22.31 24.438 14.3052 20.6344 13.9549 23.7994 15.4808 18.6454 15.702 14.084 19.5354 12.2229 27.2635 17.4698 16.5798 18.8666 16.3708 17.2486 12.2229 24.6654 13.0889 25.5315 18.6328 4.001 4.001 18.6328 11.7229 11.4139 12.7229 22.7167 23.6949 12.2229 22.2167 23.7994 13.3107 21.2222 13.0889 11.3569 24.6654 25.5315 11.3569 26.3975 12.2229 26.3975 19.4988 17.7668 18.6328 4.8671 3.135 4.001 4.8671 3.135 4.001 19.4988 17.7668 18.6328 20.3648 16.9007 17.7668 5.7331 2.269 3.135 5.7331 2.269 3.135 20.3648 16.9007 17.7668 21.2309 16.0347 17.7668 6.5991 1.403 3.135 6.5991 1.403 3.135 21.2309 16.0347 17.7668 22.0969 15.1687 16.9007 7.4651 0.5369 2.269 7.4651 0.5369 2.269 22.0969 15.1687 16.9007 19.7444 11.1105 10.9755 13.3353 22.0976 23.5344 11.6705 21.9946 23.767 12.7534 13.4816 20.665 21.3931 11.3873 10.0021 22.6744 24.3091 10.8199 25.5315 13.6259 10.8199 25.5315 26.9344 15.6372 16.0782 18.8018 19.8974 19.1003 18.1653 17.3682 18.8448 19.2434 5.2656 4.4685 3.5335 2.7365 4.2131 4.6116 5.2656 4.4685 3.5335 2.7365 4.2131 4.6116 19.8973 19.1003 18.1653 17.3682 18.8448 19.2434 19.9663 20.7634 16.5022 17.2993 17.5547 17.1562 5.3346 6.1316 1.8704 2.6675 2.923 2.5244 5.3346 6.1316 1.8705 2.6675 2.923 2.5244 19.9663 20.7634 16.5022 17.2993 17.5547 17.1562 21.6294 20.8323 16.4332 15.6362 17.9788 18.3773 6.9976 6.2006 1.8015 1.0044 3.3471 3.7456 6.9976 6.2006 1.8015 1.0044 3.3471 3.7456 21.6294 20.8323 16.4332 15.6362 17.9788 18.3773 21.7869 22.6338 22.4069 14.8587 14.6318 15.4787 16.5907 16.3638 17.2107 7.1551 8.0021 7.7751 0.2269 0 0.8469 1.959 1.732 2.579 7.1551 8.0021 7.7751 0.2269 0 0.8469 1.959 1.732 2.579 21.7869 22.6338 22.4069 14.8587 14.6318 15.4787 16.5907 16.3638 17.2107 5.6698 3.5564 4.9654 4.2609 8.1344 2.2133 6.3743 8.4434 4.736 4.2836 6.4789 3.6609 9.7222 0.62 4.8608 3.4518 6.2576 5.082 4.5509 12.7222 0.62 5.0699 3.9708 4.8486 5.9599 3.6731 9.7222 2.12 11.2222 0.62 18.2591 17.4099 10.898 24.771 7.1833 8.1344 7.1833 3.8224 3.6145 8.7222 2.9564 2.62 6.3743 2.8519 10.2222 10.2222 1.12 2.62 11.2222 2.12 11.7222 1.12 18.7591 18.7591 17.2591 17.9099 17.9099 16.4099 11.398 11.398 9.898 25.271 25.271 23.771 18.2591 18.2591 16.7591 17.4099 17.4099 15.9099 10.898 10.898 9.398 24.771 24.771 23.271 18.7591 18.7591 15.7591 17.9099 17.9099 14.9099 11.398 11.398 8.398 25.271 25.271 22.271 18.2591 18.2591 15.2591 17.4099 17.4099 14.4099 10.898 10.898 7.898 24.771 24.771 21.771 2.5619 7.2803 7.696 7.2803 3.8549 4.2134 9.0037 2.3776 2.0008 6.1025 5.7783 2.5801 2.2559 5.8079 8.0285 5.2376 4.8901 9.9122 3.24 11.5322 11.5322 0 2.43 6.8742 3.6064 5.4652 19.2341 19.2341 19.2341 19.2341 16.6765 17.3668 18.3849 18.3849 18.3849 18.3849 15.8273 16.5176 11.873 11.873 11.873 11.873 9.3154 10.0057 25.7459 25.7459 25.7459 25.7459 23.1884 23.8787 17.7842 17.7842 17.7842 17.7842 17.3417 16.6515 16.935 16.935 16.935 16.935 16.4925 15.8022 10.4231 10.4231 10.4231 10.4231 9.9806 9.2904 24.2961 24.2961 24.2961 24.2961 23.8536 23.1633 19.2341 19.2341 19.2341 19.2341 15.1765 15.8668 18.3849 18.3849 18.3849 18.3849 14.3273 15.0176 11.873 11.873 11.873 11.873 7.8154 8.5057 25.7459 25.7459 25.7459 25.7459 21.6884 22.3787 17.7222 17.9491 18.7961 18.7961 17.9491 17.7222 15.7961 14.9491 14.7222 16.873 17.0999 17.9468 17.9468 17.0999 16.873 14.9468 14.0999 13.873 10.3611 10.588 11.435 11.435 10.588 10.3611 8.435 7.588 7.3611 24.2341 24.461 25.3079 25.3079 24.461 24.2341 22.3079 21.461 21.2341 3 8 8 8 8 8 8 8 8 5 5 6 5 5 6 6 6 8 8 8 8 2 27 27 28 28 29 29 30 30 35 36 37 38 39 40 41 42 46 48 49 50 101 45 46 47 48 45 51 47 52 7 8 43 9 10 27 44 28 49 50 51 52 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 50 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F27FFE03800000000000000000000000000122400000204000000000000000000000011E00100820000814E18006030003C007108840215650808000000002000800000800408310020080000E40000F17229300C0F030020000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H25BN4O22P4.4C12H27N/c19-46(32,39-5-7-11(26)13(28)15(41-7)22-3-1-9(24)20-17(22)30)43-48(35,36)45-49(37,38)44-47(33,34)40-6-8-12(27)14(29)16(42-8)23-4-2-10(25)21-18(23)31;4*1-4-7-10-13(11-8-5-2)12-9-6-3/h1-4,7-8,11-16,26-29H,5-6H2,(H,33,34)(H,35,36)(H,37,38)(H,20,24,30)(H,21,25,31);4*4-12H2,1-3H3/t7-,8-,11-,12-,13-,14-,15-,16-,46?;;;;/m1..../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ANQDJGSEORBIAW-DTBXOUEHSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1524.8577961 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C66H133BN8O22P4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1525.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B]P(=O)(OCC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O)O)O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B]P(=O)(OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC.CCCCN(CCCC)CCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 386 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1524.8577961 101 9 8 1 0 0 0 0 5 -1