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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 8 8 9 10 10 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 21 22 23 23 23 24 24 24 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 43 44 44 44 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 51 51 51 52 52 53 53 54 54 54 55 55 56 56 57 57 58 58 59 59 59 60 60 61 61 62 62 62 62 63 63 63 63 64 64 64 64 65 65 65 66 66 67 67 68 68 68 69 69 69 70 71 72 72 72 73 73 73 74 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 85 85 86 86 87 87 88 88 88 89 89 89 90 90 90 91 91 91 92 92 92 92 93 93 93 94 94 94 95 95 95 96 96 96 97 97 98 98 99 99 99 99 100 100 100 101 101 101 102 102 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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 2 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 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 2 1 2 1 1 1 1 1 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 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 2 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 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 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 13 1 15 14 21 2 1 19 18 23 28 170 1 1 29 26 32 36 183 1 1 50 42 216 52 226 53 2 1 53 52 54 55 230 56 2 1 56 55 231 57 232 58 2 1 58 57 59 60 236 61 2 1 66 62 78 70 252 64 2 1 67 63 79 71 253 65 2 1 72 76 82 74 254 68 2 1 73 77 83 75 255 69 2 1 97 95 301 98 100 302 1 1 104 100 313 107 106 317 1 1 105 102 314 108 106 318 1 1 113 111 326 114 115 327 1 1 117 115 330 118 119 331 1 1 120 119 334 121 122 336 1 1 123 122 339 124 125 340 1 1 126 125 343 127 128 344 1 1 133 130 356 135 131 359 1 1 136 131 360 138 132 363 1 1 139 132 364 140 137 365 1 1 142 137 368 143 141 369 1 1 144 141 370 146 145 373 1 1 148 145 374 149 150 375 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 14.0337 10.5417 21.2003 0.5369 1.403 15.1942 16.0602 16.0602 16.9262 16.4517 19.0497 17.3177 14.9398 15.9398 14.9398 16.4431 14.0337 17.4431 17.9464 13.1398 15.4364 13.1398 18.9464 19.4497 12.2737 20.4497 12.2737 17.4498 20.9531 11.4077 11.4077 21.9531 12.2737 12.2737 22.4564 20.4564 16.0042 10.5417 23.4564 16.0042 16.8702 16.8702 17.7362 23.9597 17.7362 15.0042 15.5042 24.9597 23.4631 16.8702 18.6022 17.7362 17.7362 16.8702 18.6022 18.6022 19.4683 19.4683 18.6022 20.3343 20.3343 41.1097 35.0475 38.5116 37.6456 40.2437 35.9136 41.9757 34.1815 39.3776 36.7796 43.7078 32.4494 42.8418 33.3155 44.5738 31.5834 40.2437 35.9136 45.4398 30.7174 43.7078 32.4494 46.3059 29.8514 47.1719 28.9853 48.0379 47.1719 28.1193 28.9853 3.135 4.001 2.269 4.8671 1.403 5.7331 6.5991 4.001 6.5991 3.135 4.8671 2.269 7.4651 5.7331 6.5991 7.4651 6.5991 1.403 17.7922 18.6583 16.9262 19.5243 20.3903 20.3903 16.0602 21.2563 21.2563 20.3903 20.3903 19.5243 18.6583 17.7922 16.9262 16.9262 16.0602 15.1942 15.1942 14.3281 18.6583 20.3903 20.3903 19.5243 17.7922 20.3903 21.2563 18.6583 21.2563 20.3903 19.5243 16.9262 17.7922 16.9262 16.0602 15.1942 15.1942 16.9262 14.3281 14.3281 15.1942 15.1942 18.1837 17.3177 19.0497 17.3177 19.0497 18.1837 18.1837 19.0497 15.8297 16.5215 15.5506 15.1488 16.5531 15.8613 14.4273 13.6291 17.3331 18.0249 17.3264 14.8983 15.7444 15.9746 18.8364 19.5282 19.5598 18.868 20.3397 21.0315 17.9879 17.1418 16.9116 21.2651 21.8431 22.5349 12.8937 12.2737 11.6537 11.6537 12.2737 12.8937 22.5664 21.8746 20.9945 20.1485 19.9183 10.2317 10.0047 10.8517 15.3936 15.7921 23.3464 24.0382 16.4717 17.2687 17.9483 18.3468 23.3397 10.0047 15.0042 14.3842 15.0042 16.0411 15.1942 14.9672 16.3332 24.9573 25.5797 24.9621 24.0012 23.1551 22.9249 18.9122 19.1392 18.2922 18.2731 17.1802 16.3332 16.5602 19.1392 18.0653 20.0052 18.9122 18.0653 18.2922 20.8712 20.1222 19.7237 21.2003 40.7112 41.5082 35.4461 34.649 38.9102 38.1131 37.2471 38.0441 42.3743 41.5772 33.783 34.58 39.3776 36.7796 42.8418 33.3155 44.1753 44.9723 31.9819 31.1849 40.8637 40.2437 39.6237 35.2935 35.9136 36.5336 45.8384 45.0413 30.3189 31.1159 44.3278 43.7078 43.0878 31.8294 32.4494 33.0695 46.3059 29.8514 47.7279 48.5748 48.3479 47.7919 47.1719 46.5519 28.4293 27.5824 27.8093 28.3653 28.9853 29.6053 3.5335 2.7365 3.6025 4.3996 1.8705 2.6675 5.2656 4.4685 1.713 0.866 1.093 5.7331 7.136 4.3996 3.6025 6.3871 5.9885 2.7365 3.5335 4.4685 5.2656 2.6675 1.8705 8.0021 5.7331 5.9885 6.3871 8.0021 7.136 0 17.3937 18.1908 19.0568 18.2597 17.3247 16.5277 19.5243 20.9272 20.1783 19.7797 21.7933 21.7933 19.7797 20.1783 20.9272 14.6572 19.5243 18.2597 19.0568 17.7922 16.3893 17.1383 17.5368 16.0602 14.6572 15.8047 15.4062 14.6381 13.7912 14.0181 18.2597 19.0568 19.7797 20.1783 20.1783 19.7797 19.5243 18.1908 17.3937 20.9272 21.7933 19.0568 18.2597 21.7933 20.9272 19.5243 17.5368 17.1383 17.7922 16.3893 16.0602 15.4062 15.8047 14.6572 13.7912 13.7912 15.8047 15.4062 14.5742 15.1942 15.8142 15.5232 19.5867 16.7808 19.5867 18.1837 15.9147 19.6697 19.0497 18.4297 41.291 43.3256 17.7176 26.6862 25.1862 21.8403 20.3403 37.083 35.583 2.62 4.12 4.12 41.8048 41.801 42.8464 42.665 43.3603 42.6612 43.5253 42.8256 40.9369 41.8256 43.5214 44.3855 43.3256 44.3817 41.3256 44.3932 45.2458 41.8256 42.8256 45.2419 44.3256 40.3256 46.106 46.1137 9.7176 41.3256 46.1021 8.7176 8.2176 10.2176 8.7176 46.9662 9.7176 9.7176 10.5836 46.9624 47.8342 11.2176 10.2176 11.7176 12.7176 13.2176 13.2176 14.2176 14.7176 15.7176 16.2176 16.2176 17.2176 23.9362 24.4362 24.4362 23.9362 24.4362 23.9362 24.4362 23.9362 23.9362 24.4362 24.4362 23.9362 23.9362 24.4362 23.9362 24.4362 25.4362 22.9362 24.4362 23.9362 25.4362 22.9362 23.9362 24.4362 24.4362 23.9362 23.9362 25.4362 24.4362 22.9362 22.1862 21.6862 21.6862 22.1862 22.1862 21.6862 22.1862 26.6862 23.1862 26.1862 26.1862 26.6862 23.6862 26.6862 25.1862 24.6862 26.1862 26.1862 21.3403 21.8403 21.8403 21.3403 21.8403 22.8403 21.3403 23.3403 24.3403 24.8403 25.8403 26.3403 25.8403 26.3403 25.8403 24.8403 24.3403 24.8403 25.8403 26.3403 36.583 35.583 33.583 37.083 37.083 36.583 35.083 32.583 34.083 32.583 32.083 33.583 32.083 32.583 34.083 32.583 33.583 36.583 32.083 31.083 30.583 29.583 2.62 2.12 2.12 1.12 1.12 0.62 3.62 5.12 41.1908 41.5867 42.7403 43.4301 43.2752 42.8793 43.8393 43.8301 42.051 42.4469 43.5277 40.6289 40.3987 41.2448 42.9113 43.3071 44.9957 44.5998 43.7715 44.1674 44.7012 44.9314 44.0853 45.7815 44.6317 45.0276 44.3256 44.9456 44.3256 40.3256 39.7056 40.3256 46.7162 46.3203 46.4216 46.6518 45.8058 41.8626 41.0156 40.7887 8.8253 8.135 45.492 45.8878 7.7427 7.7427 8.135 8.8253 46.9686 43.0156 10.3376 9.7176 9.0976 10.8936 11.1206 10.2736 11.5276 46.3424 46.96 47.5824 48.1421 48.3723 47.5262 9.6807 10.5276 10.7546 11.4076 13.7546 13.5276 12.6807 12.9076 14.5276 14.4076 16.7546 16.5276 15.6807 15.9076 17.8002 17.11 18.3376 23.4612 23.4612 24.9111 24.9111 24.9111 24.9111 23.4612 23.4612 24.9111 24.9111 23.4612 23.4612 23.3162 25.0562 23.3162 25.0562 23.4612 23.4612 24.9111 24.9111 25.4362 26.0562 25.4362 22.9362 22.3162 22.9362 24.9111 24.9111 23.4612 23.4612 25.4362 26.0562 25.4362 22.9362 22.3162 22.9362 23.3162 25.0562 23.3992 23.6262 24.4731 25.4362 26.0562 25.4362 24.9731 24.7462 23.8992 22.9362 22.3162 22.9362 22.6611 22.6611 21.2112 21.2112 21.2112 21.2112 22.6611 22.6611 22.7231 22.4962 21.6492 21.0662 21.8762 27.1611 27.1611 23.7688 23.0785 25.7112 25.7112 25.7112 25.7112 27.1611 27.1611 23.3762 27.3062 25.2938 24.6035 24.9962 26.4962 26.3762 20.8653 20.8653 22.3152 22.3152 22.3152 22.3152 20.7203 21.5303 23.4229 22.7326 23.0303 24.6503 24.9479 24.2577 26.1503 21.5303 26.9603 25.3653 25.3653 26.9603 26.1503 24.2577 24.9479 23.7203 24.5303 25.7326 26.4229 26.8772 26.6503 25.8033 36.108 36.108 35.6906 35.0003 34.1656 33.4753 37.703 37.5579 37.5579 36.893 35.393 33.0579 33.0579 33.773 32.273 31.463 33.4753 34.1656 31.463 32.273 34.703 32.0003 32.6906 33.893 32.393 30.773 30.4753 31.1656 29.583 28.963 29.583 36.773 2.43 0.81 0.81 0 2.31 5.12 5.74 5.12 6 6 8 8 8 8 8 6 8 8 8 8 8 8 8 13 19 20 20 22 25 27 29 30 152 152 153 154 155 156 21 28 22 25 27 31 30 36 31 153 154 155 156 157 157 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2880 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 74 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C00000000000000000000000000000000000000346081000000000000914000001A00000800000F44A09802320E80000600880220D208000208002420000888010608C80C373686351A827960A5E01108B987C8C8F08FC1000300001800008200060000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;methyl 2-hydroxybenzoate;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;2-hydroxybenzoic acid methyl ester;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,13<I>Z</I>,16<I>Z</I>,19<I>Z</I>)-docosa-4,7,10,13,16,19-hexaenoic acid;(6<I>E</I>,10<I>E</I>,14<I>E</I>,18<I>E</I>)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;(5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>,17<I>Z</I>)-icosa-5,8,11,14,17-pentaenoic acid;methyl 2-hydroxybenzoate;(6<I>Z</I>,9<I>Z</I>,12<I>Z</I>)-octadeca-6,9,12-trienoic acid;(2<I>R</I>)-2,5,7,8-tetramethyl-2-[(4<I>R</I>,8<I>R</I>)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;methyl 2-hydroxybenzoate;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;methyl 2-oxidanylbenzoate;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid;(5Z,8Z,11Z,14Z,17Z)-eicosa-5,8,11,14,17-pentaenoic acid;(6E,10E,14E,18E)-2,6,10,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaene;2-hydroxybenzoic acid methyl ester;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C30H50.C29H50O2.C22H32O2.C20H30O2.C20H30O.C18H30O2.C8H8O3/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4;1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-11-8(10)6-4-2-3-5-7(6)9/h15-18,23-24H,9-14,19-22H2,1-8H3;20-22,30H,9-19H2,1-8H3;3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24);3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);6,8-9,11-13,21H,7,10,14-15H2,1-5H3;6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20);2-5,9H,1H3/b27-17+,28-18+,29-23+,30-24+;;4-3-,7-6-,10-9-,13-12-,16-15-,19-18-;4-3-,7-6-,10-9-,13-12-,16-15-;9-6+,12-11+,16-8+,17-13+;7-6-,10-9-,13-12-;/t;21-,22-,29-;;;;;/m.1...../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CSHMROJGFSQHDS-YCLFUZEGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2188.74208760 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C147H230O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2189.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCC=CCCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O.CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O.CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=C(C2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C.CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C.COC(=O)C1=CC=CC=C1O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O.CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=C(C2=C(C(=C1O)C)CC[C@](O2)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)C.CC(=CCC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)C.COC(=O)C1=CC=CC=C1O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 208 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2187.73873277 159 3 3 0 22 22 0 0 7 -1