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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 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 26 26 26 27 27 27 27 28 28 28 29 29 29 29 30 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 36 36 37 37 37 37 38 38 38 38 39 39 40 40 40 41 41 42 43 43 43 44 45 46 46 47 48 49 49 49 49 50 50 50 50 51 51 51 52 52 53 54 55 55 55 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 63 63 63 64 64 65 66 66 67 67 67 68 68 68 69 69 70 70 70 71 71 71 72 72 73 73 73 74 75 76 78 78 79 79 79 80 80 81 81 81 82 82 82 83 83 83 84 84 84 25 114 76 83 77 84 74 75 7 9 12 13 8 85 86 10 87 88 11 14 11 89 90 15 91 92 93 94 95 96 16 97 98 99 100 17 101 18 19 102 103 104 20 105 21 106 22 107 23 24 108 109 110 25 111 112 113 28 35 115 116 31 33 117 118 42 119 120 32 39 121 122 34 36 123 124 44 125 126 45 127 128 42 57 47 129 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29 60 48 143 40 2 1 41 38 61 47 142 34 2 1 46 37 62 54 151 49 2 1 52 50 67 53 150 43 2 1 56 51 70 65 175 63 2 1 64 55 174 66 73 68 2 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 6.8162 9.4362 11.1682 9.4362 12.9003 1.62 1.62 2.486 2.486 3.352 3.352 0.62 1.12 2.486 4.2181 3.352 3.352 2.486 4.2181 4.2181 5.0841 5.0841 4.2181 5.9501 5.9501 18.0964 19.8285 18.0964 16.3644 21.5605 19.8285 16.3644 18.9624 21.5605 17.2304 20.6945 14.6323 23.2926 15.4983 14.6323 22.4265 18.9624 23.2926 20.6945 17.2304 13.7663 22.4265 15.4983 12.9003 25.0246 12.9003 24.1586 24.1586 13.7663 25.0246 12.0342 18.0964 16.3644 19.8285 14.6323 21.5605 12.9003 11.1682 25.8906 12.0342 25.8906 23.2926 26.7567 11.1682 11.1682 26.7567 12.0342 25.0246 10.3022 12.0342 10.3022 11.1682 27.6227 12.9003 27.6227 28.4887 26.7567 9.4362 12.0342 1.0094 1.408 2.0875 2.8846 3.5641 3.9626 0.62 0 0.62 1.6569 0.81 0.5831 1.9491 4.5281 4.755 3.9081 3.889 2.796 1.9491 2.176 4.755 3.6811 5.621 4.5281 3.6811 3.9081 6.4871 5.7381 5.3396 6.8162 18.3085 18.707 20.0405 20.439 17.8844 17.4858 16.5764 16.9749 21.7726 22.1711 19.6164 19.2179 16.1523 15.7538 21.3485 20.9499 14.8444 15.2429 23.5046 23.9031 14.4203 14.0217 19.4994 23.0805 22.682 21.2314 17.7673 22.9635 16.0353 12.6882 12.2897 25.2367 25.6352 13.1123 13.5108 24.6955 14.3032 24.8126 24.414 18.4064 17.5595 17.7864 16.6744 15.8274 16.0544 20.1385 19.2915 19.5185 14.9423 14.0954 14.3223 21.8705 21.0236 21.2505 13.2103 12.3633 12.5903 10.9562 10.5576 26.4276 12.5712 23.6026 22.7556 22.9826 26.9687 27.3672 11.4782 10.6313 10.8582 26.5446 26.1461 25.3346 24.4877 24.7146 28.1596 13.2103 13.4372 12.5903 28.7987 29.0256 28.1787 27.0667 26.2197 26.4467 8.8162 9.4362 10.0562 11.7242 12.5712 12.3442 21.9644 2.0369 1.0369 4.0369 2.0369 13.9644 12.9644 12.4644 14.4644 12.9644 13.9644 13.9644 14.8304 15.4644 14.4644 15.9644 16.9644 17.4644 17.4644 18.4644 18.9644 19.9644 20.4644 20.4644 21.4644 16.0369 19.0369 17.0369 13.0369 22.0369 20.0369 14.0369 18.5369 23.0369 15.5369 21.5369 10.0369 25.0369 12.5369 11.0369 24.5369 17.5369 26.0369 20.5369 14.5369 9.5369 23.5369 11.5369 8.0369 28.0369 7.0369 27.5369 26.5369 8.5369 29.0369 6.5369 19.0369 16.0369 22.0369 13.0369 25.0369 10.0369 5.0369 29.5369 5.5369 30.5369 28.0369 31.0369 4.0369 7.0369 32.0369 3.5369 31.0369 3.5369 2.5369 2.5369 2.0369 32.5369 4.0369 33.5369 34.0369 34.0369 1.0369 0.5369 13.0721 12.3818 11.9895 11.9895 12.3818 13.0721 14.5844 13.9644 13.3444 15.1404 15.3674 14.5204 15.7744 13.9275 14.7744 15.0013 15.6544 18.0013 17.7744 16.9275 17.1544 18.7744 18.6544 21.0013 20.7744 19.9275 20.1544 22.047 21.3567 22.5844 15.4543 16.1446 18.4543 19.1446 17.6195 16.9293 12.4543 13.1446 21.4543 22.1446 20.6195 19.9293 14.6195 13.9293 23.6195 22.9293 9.4543 10.1446 24.4543 25.1446 11.6195 10.9293 17.2269 26.6195 25.9293 20.2269 14.2269 23.2269 11.2269 8.6195 7.9293 27.4543 28.1446 6.4543 7.1446 26.2269 8.2269 29.6195 28.9293 19.5739 19.3469 18.5 16.5739 16.3469 15.5 22.5739 22.3469 21.5 13.5739 13.3469 12.5 25.5739 25.3469 24.5 10.5739 10.3469 9.5 5.6195 4.9293 29.2269 5.2269 28.5739 28.3469 27.5 30.4543 31.1446 7.5739 7.3469 6.5 32.6195 31.9293 31.5739 31.3469 30.5 32.2269 3.5 4.3469 4.5739 33.5 34.3469 34.5739 34.5739 34.3469 33.5 1.0369 0.4169 1.0369 0 0.2269 1.0739 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 2340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 36 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800000000000000000000000000000000000000204000000000000000000000001A00000800000E04A080020200000006008802A052000200080020200008080140004808141200010400100004C0000891038080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methyl-1,4-benzoquinone;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2<I>E</I>,6<I>E</I>,10<I>E</I>,14<I>E</I>,18<I>E</I>,22<I>E</I>,26<I>E</I>,30<I>E</I>,34<I>E</I>)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;(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 IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methyl-cyclohexa-2,5-diene-1,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methyl-p-benzoquinone;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C59H90O4.C20H30O/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3;6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+;9-6+,12-11+,16-8+,17-13+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YEVGTQWCKJFERA-IZOHGFNHSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1148.91357692 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C79H120O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1149.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 72.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1148.91357692 84 0 0 0 13 13 0 0 2 -1