44156995 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 8 8 8 8 8 8 8 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 2 2 3 4 5 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 22 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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 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 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 16 11 78 18 82 19 2 1 19 18 20 21 86 42 2 1 42 21 127 51 144 54 2 1 54 51 57 58 154 61 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 17.8574 14.3933 19.5895 13.5273 16.1254 16.1109 16.1254 10.9147 10.9147 11.7808 11.7808 12.6468 12.6468 9.9148 10.4147 11.7808 13.5128 12.6468 12.6468 11.7808 13.5128 22.1876 21.3215 6.5991 7.4651 22.1876 5.7331 21.3215 8.3312 23.0536 4.8671 20.4555 9.1972 23.0536 4.001 20.4555 10.0632 23.9196 3.135 19.5895 10.9292 13.5128 23.9196 2.269 19.5895 11.7953 24.7856 1.403 18.7235 12.6613 14.3789 24.7856 0.5369 14.3789 18.7235 13.5273 13.5128 15.2449 17.8574 15.2594 15.2449 16.9914 16.1254 16.9914 15.2594 10.3042 10.7027 11.3822 12.1793 12.8589 13.2574 9.9148 9.2948 9.9148 10.9517 10.1047 9.8778 11.2438 13.8228 14.0498 13.2028 13.1837 12.0908 11.2438 11.4708 14.0498 22.7982 22.3996 20.711 21.1095 6.2006 6.9976 7.8637 7.0666 21.577 21.9755 6.1316 5.3346 21.9321 21.5336 7.9326 8.7297 23.6642 23.2656 4.4685 5.2656 19.8449 20.2435 9.5957 8.7987 22.443 22.8415 4.3996 3.6025 21.0661 20.6676 9.6647 10.4617 24.5302 24.1317 2.7365 3.5335 18.9789 19.3774 11.3278 10.5307 12.9759 23.309 23.7076 2.6675 1.8705 20.2001 19.8015 11.3967 12.1938 25.3962 24.9977 1.0044 1.8015 18.1129 18.5114 13.0598 12.2628 14.9158 24.1656 24.7856 25.4056 0.8469 0 0.2269 13.8228 12.9759 13.2028 15.7818 18.468 18.0695 15.0328 14.6343 17.5284 14.7224 16.1109 12.62 15.62 12.62 14.12 13.62 28.5949 16.62 20.5949 19.5949 19.0949 21.0949 19.5949 20.5949 20.5949 21.461 22.0949 21.0949 22.5949 23.5949 24.0949 24.0949 6.12 6.62 15.12 15.62 5.12 15.62 7.62 15.12 4.62 15.12 8.12 15.62 3.62 15.62 9.12 15.12 3.12 15.12 9.62 15.62 25.0949 2.12 15.62 10.62 15.12 1.62 15.12 11.12 15.62 25.5949 0.62 15.62 26.5949 12.12 15.12 27.0949 27.0949 13.62 15.12 28.0949 14.12 15.62 15.12 14.12 19.7026 19.0123 18.62 18.62 19.0123 19.7026 21.2149 20.5949 19.9749 21.771 21.9979 21.151 22.4049 20.558 21.4049 21.6319 22.2849 24.6319 24.4049 23.558 23.7849 6.0123 6.7026 6.7277 6.0374 14.6451 14.6451 16.0949 16.0949 5.2277 4.5374 16.0949 16.0949 7.5123 8.2026 14.6451 14.6451 4.5123 5.2026 14.6451 14.6451 8.2277 7.5374 16.0949 16.0949 3.7277 3.0374 16.0949 16.0949 9.0123 9.7026 14.6451 14.6451 3.0123 3.7026 14.6451 14.6451 9.7277 9.0374 16.0949 16.0949 25.4049 2.2277 1.5374 16.0949 16.0949 10.5123 11.2026 14.6451 14.6451 1.5123 2.2026 14.6451 14.6451 11.2277 10.5374 16.0949 16.0949 25.2849 0.62 0 0.62 16.1569 15.93 15.0831 27.6319 27.4049 26.558 26.7849 13.5123 14.2026 28.6776 27.9873 15.43 13.81 29.2149 8 8 8 8 8 8 5 5 60 60 62 63 62 65 63 65 64 64 0 Compound Canonicalized 5 2009.07.23 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 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 38 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800000000000000000000000000000000000000204000000000000000000000001A00000800000E04A080020208000006008802A0D2080200080020200008080140004809141200210402100004C0000AB18388C8E08F00000000000000000000000000000000000000000000 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;(5-hexadecanoyloxy-4-oxo-pyran-2-yl)methyl hexadecanoate 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;hexadecanoic acid [4-oxo-5-(1-oxohexadecoxy)-2-pyranyl]methyl ester 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;(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate 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;(5-hexadecanoyloxy-4-oxopyran-2-yl)methyl hexadecanoate 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;(5-hexadecanoyloxy-4-oxidanylidene-pyran-2-yl)methyl hexadecanoate 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;palmitic acid (5-hexadecanoyloxy-4-keto-pyran-2-yl)methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C38H66O6.C20H30O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(40)43-32-34-31-35(39)36(33-42-34)44-38(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h31,33H,3-30,32H2,1-2H3;6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b;9-6+,12-11+,16-8+,17-13+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JTUZPJLTFJGWKB-XMOOMBTJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 904.71560540 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C58H96O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 905.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(=O)OCC1=CC(=O)C(=CO1)OC(=O)CCCCCCCCCCCCCCC.CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCC(=O)OCC1=CC(=O)C(=CO1)OC(=O)CCCCCCCCCCCCCCC.CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 99.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 904.71560540 65 0 0 0 4 4 0 0 2 -1