46895835 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 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 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 35 36 37 37 38 38 39 40 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 55 55 56 56 57 58 59 60 61 62 63 63 64 64 65 66 67 68 69 69 70 70 71 72 73 73 74 74 75 76 77 78 79 80 81 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 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 119 119 120 120 121 122 125 126 127 128 129 129 130 130 131 132 133 133 134 134 135 135 136 136 137 137 138 138 139 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 152 153 153 153 154 154 154 155 155 155 156 156 156 157 157 157 158 158 158 159 159 159 160 160 160 161 161 161 162 162 162 163 163 163 164 164 164 165 165 165 166 166 166 167 167 167 168 168 168 51 83 52 84 53 85 54 86 51 52 53 54 117 123 213 118 124 214 117 125 118 126 123 127 124 128 125 128 126 127 19 21 23 25 20 22 24 26 21 27 29 22 28 30 51 53 52 54 33 35 34 36 31 37 32 38 35 43 36 44 39 45 40 46 32 34 33 41 42 47 48 39 42 40 41 55 56 49 50 57 65 58 66 57 59 58 60 49 63 50 64 61 62 59 62 60 61 69 70 73 74 67 68 65 67 66 68 71 72 75 76 71 77 72 78 79 80 76 77 75 78 79 80 81 82 82 81 82 87 88 89 90 91 92 93 169 170 94 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 95 191 192 96 193 194 97 195 196 98 197 198 99 101 100 102 103 199 104 200 105 201 106 202 107 109 108 110 107 203 108 204 205 206 111 113 112 114 115 117 116 118 119 207 120 208 121 123 122 124 121 209 122 210 211 212 129 130 131 132 132 133 131 134 135 136 137 215 138 216 140 141 139 142 139 217 140 218 219 220 143 144 145 146 147 221 148 222 149 223 150 224 151 153 151 154 152 155 152 156 225 226 157 158 159 160 161 162 163 164 165 166 167 168 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 2 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 2 1 1 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 2 1 2 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 19 21 23 25 3 1 18 20 22 24 26 3 1 19 17 21 27 29 3 1 20 18 22 28 30 3 1 21 17 19 51 53 3 1 22 18 20 52 54 3 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 6 0.75 9 3.75 8.4 2.25 11 5.25 3.6 4.6667 6 7.3333 10.5 3.75 6 9.4286 2 2.7273 6 3.5 10.8 2.5 1 4.9091 3 2.7273 5 5.5 7 4.5 3.75 1.8 2.25 4.2 0.75 4.9091 5.25 3.8182 8.25 3.8182 3 5.4 6.75 6 9.75 4.9091 0.6 6 0.5455 6 9 2.7273 10 3.8182 9 0.5 6.6 6.75 10.2 0.5455 0.5455 9.2727 1.6364 6.5 7.8 7.0909 1.6364 9.2727 7.0909 8.25 8.1818 9.2727 10.3636 1.6364 1.5 10.3636 7.0909 8.1818 8.1818 9.5 7.5 8.5 3 1.5 11.25 4.5 1.2 3.6 6 0.8571 2.5714 4.2857 11.4 6 11.4545 1.2 11.4545 1.5 10.5 1.2 11.5 3.6 10.3636 0.8571 11.4545 2.5714 11.25 2.25 9.75 0.75 7.5 0.6667 10.5 2 9.4286 2 7.7143 0.6667 11.1429 3.3333 10.8 1 8.4 3.3333 7.5 8.25 10.8 4.2857 8.4 9.75 11.1429 6 7.7143 8.6667 11.25 5.25 6.75 8.6667 6 11.3333 10 4.6667 11.3333 10 7.3333 6 11 9 7 5 9 3 11 7 5 1 9.5 10.5 11.5 6.5 7.5 8.5 3.5 4.5 5.5 0.5 1.5 2.5 12.7641 11.8457 2.9714 5.8505 0.0592 0.1733 2.3408 2.1439 4.0854 5.0561 5.3321 7.3819 6.6679 -0.6041 0.3875 2.3184 1.2526 3.3565 3.8903 3.5771 5.6472 4.9944 12.7626 9.8672 6.7767 7.2616 12.7921 9.9199 0.6692 -0.2867 9.0135 -0.3154 13.0348 5.1062 12.9867 4.0297 11.5203 2.6291 9.0509 3.228 12.6693 4.8674 11.1228 0.1539 4.5 3 9.1471 7.1789 8.1613 7.8823 5.9618 12.6663 12.8469 11.5039 8.7714 7.5334 8.4465 1.806 8.2721 8.5791 10.7279 9.0311 10.0549 11.9689 10.0183 11.9005 12.9817 5.0212 6.0892 7.9788 6.011 7.8722 8.989 7.2062 9.3258 9.7938 2.2319 2.6354 4.7681 2.9938 4.2047 6.0062 3.9988 5.8194 7.0012 -0.989 0.1277 1.989 0.0212 1.9108 2.9788 1.4333 3.6035 3.5667 0 -22.35 -8.35 -21.8 -4 -22.15 -8.15 -22 -28.15 -40 -27.8 -38.15 -30 -35.8 -31.8 -34.15 -6.35 -15.8 -6.15 -18 -4.35 -17.8 -8.35 -14.35 -8.15 -13.8 -7.8 -18.15 -8 -18.35 -9.8 -12.15 -10.15 -12 -10.35 -16.35 -10 -14 -10.15 -16 -11.8 -12.35 -10.35 -20.15 -9.8 -20.35 -12.35 -16.15 -14.35 -14.15 -2.15 -19.8 -5.8 -20 -12 -18.35 -12.15 -22.35 -12.35 -20.35 -16.35 -14.35 -14.15 -17.8 -11.8 -19.8 -16.15 -16.35 -13.8 -22.15 -14 -20.35 -14.15 -20.15 -18.15 -16.15 -15.8 -20 -16 -18.15 -18 -18.35 -2.35 -24.35 -10 -24.15 -4.35 -4.15 -3.8 -26.35 -26.15 -25.8 -12.15 -26 -13.8 -28.35 -15.8 -30.35 -17.8 -32.35 -18 -32.15 -20.15 -34.35 -19.8 -34.15 -22 -36.15 -21.8 -36.35 -23.8 -38.35 -24 -38.15 -26.15 -40.15 -26.35 -40.35 -25.8 -39.8 -28.35 -42.35 -28 -37.8 -29.8 -36.15 -32.35 -33.8 -32 -35.8 -33.8 -34 -34.35 -37.8 -36 -36 -36.35 -39.8 -38.35 -38.35 -38 -38 -40.35 -40 -40.15 -40.35 -42.15 -42.35 -42 -41.8 -44.35 -44.15 -44.15 -44 -43.8 -44.35 -46.15 -45.8 -46 -45.8 -46 -46.35 -46 -46.35 -46.15 -46.35 -46.15 -45.8 -10.2513 -8.5855 -24.0112 -23.4208 -3.3232 -5.4908 -5.3768 -4.6354 -5.6061 -3.6646 -5.1819 -4.4679 -2.4181 -25.8803 -27.8112 -26.8197 -26.935 -27.4689 -25.365 -27.1614 -26.5086 -24.4386 -12.8565 -12.2288 -27.3238 -25.1258 -14.5527 -13.8254 -26.9099 -28.7312 -17.4178 -32.1065 -18.0035 -31.8547 -19.8905 -34.6287 -23.5108 -37.6373 -24.5057 -37.2293 -25.6396 -39.8471 -29.8505 -43.6306 -30.15 -42.15 -34.9001 -37.4229 -36.9534 -41.1193 -39.8844 -39.1108 -40.0956 -40.3067 -39.6136 -40.4173 -45.7816 -45.1144 -45.2291 -47.3779 -47.0709 -45.3549 -47.2689 -46.2451 -46.4005 -47.4817 -45.5995 -45.3892 -47.2788 -46.2108 -46.3723 -47.489 -45.6277 -47.1758 -47.6437 -45.5242 -45.1354 -47.2681 -46.8646 -46.0547 -47.8562 -46.6453 -46.4694 -47.6512 -45.8306 -45.9777 -47.839 -46.7223 -46.5608 -47.6288 -45.7392 -46.9035 -46.8667 -44.6965 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 34 35 36 37 37 38 38 39 40 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 55 55 56 56 57 58 59 60 61 62 63 63 64 64 65 66 67 68 69 69 70 70 71 72 73 73 74 74 75 76 77 78 79 80 81 97 97 98 98 99 100 101 102 103 104 105 106 109 109 110 110 111 111 112 112 113 114 115 115 116 116 119 120 129 129 130 130 131 132 133 134 135 136 137 138 141 141 142 142 143 144 145 146 147 148 149 150 117 123 118 124 117 125 118 126 123 127 124 128 125 128 126 127 25 26 29 30 53 54 33 35 34 36 31 37 32 38 35 43 36 44 39 45 40 46 32 34 33 41 42 47 48 39 42 40 41 55 56 49 50 57 65 58 66 57 59 58 60 49 63 50 64 61 62 59 62 60 61 69 70 73 74 67 68 65 67 66 68 71 72 75 76 71 77 72 78 79 80 76 77 75 78 79 80 81 82 82 81 82 99 101 100 102 103 104 105 106 107 108 107 108 111 113 112 114 115 117 116 118 119 120 121 123 122 124 121 122 132 133 131 134 135 136 137 138 140 139 139 140 143 144 145 146 147 148 149 150 151 151 152 152 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFC000000000000000000000018300001E3C58B103060C183040000005801FE00001E00100000000E44A19B0233B8DEC99400A80222F26C00828029A100A00999212044988828F6C899918620086DA002C8C82798C8F08FC0000200001000008000040000200001000008000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C152H94N8O8/c1-141(2,3)57-45-55(46-58(49-57)142(4,5)6)63-35-23-39-67-71(63)135-157-129-65-37-21-33-61-53-31-19-27-51(43-53)29-25-41-165-137(161)151(139(163)167-145(13,14)15)147-121-107-97-83-77-76-74-73-75-78-82-88-93-101-91(82)95-85(75)89(79(74)83)103(107)109(95)125(147)119(101)127-115-106(93)114-112-100(88)98-84(78)80(73)90-86(76)96-92-81(77)87-94-102(92)120-126-110(96)104(90)108(98)122(112)148(126)150(124(114)118(115)117-116(128(120)150)105(94)113(111(121)99(87)97)123(117)149(127,147)151)152(148,140(164)168-146(16,17)18)138(162)166-42-26-30-52-28-20-32-54(44-52)62-34-22-38-66-70(62)133(155-131(67)159-135)154-130(66)158-136-72-64(36-24-40-68(72)132(160-136)156-134(153-129)69(61)65)56-47-59(143(7,8)9)50-60(48-56)144(10,11)12/h19-24,27-28,31-40,43-50H,25-26,29-30,41-42H2,1-18H3,(H2,153,154,155,156,157,158,159,160) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YTQJITYKIKYUFV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 30.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2159.72281682 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C152H94N8O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2160.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C1=CC(=CC(=C1)C2=C3C(=CC=C2)C4=NC5=C6C7=C(N5)N=C8C9=C(C=CC=C9C(=N8)N=C1C2=C(C=CC=C2C2=CC=CC(=C2)CCCOC(=O)C2(C58C22C9=C%10C%11=C%12C9=C9C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%17=C%14C9=C2C%20=C5C2=C%19C5=C9C2=C2C8=C%10C8=C2C2=C%10C%14=C8C%11=C8C%14=C%11C%14=C%17C(=C%16C%16=C%18C5=C5C%16=C%17C%11=C%10C55C92C5(C(=O)OCCCC2=CC(=CC=C2)C6=CC=C7)C(=O)OC(C)(C)C)C%15=C2C%14=C8C%12=C2%13)C(=O)OC(C)(C)C)C(=NC3=N4)N1)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)C1=CC(=CC(=C1)C2=C3C(=CC=C2)C4=NC5=C6C7=C(N5)N=C8C9=C(C=CC=C9C(=N8)N=C1C2=C(C=CC=C2C2=CC=CC(=C2)CCCOC(=O)C2(C58C22C9=C%10C%11=C%12C9=C9C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%17=C%14C9=C2C%20=C5C2=C%19C5=C9C2=C2C8=C%10C8=C2C2=C%10C%14=C8C%11=C8C%14=C%11C%14=C%17C(=C%16C%16=C%18C5=C5C%16=C%17C%11=C%10C55C92C5(C(=O)OCCCC2=CC(=CC=C2)C6=CC=C7)C(=O)OC(C)(C)C)C%15=C2C%14=C8C%12=C2%13)C(=O)OC(C)(C)C)C(=NC3=N4)N1)C1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 214 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2158.71946199 168 6 0 6 0 0 0 0 1 -1