9831424 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 38 39 39 39 40 40 41 41 42 42 43 44 44 45 45 46 46 47 47 48 48 50 51 51 51 49 116 50 44 50 112 6 10 16 17 7 11 18 19 8 52 53 9 54 55 12 56 57 13 58 59 14 20 15 21 14 60 61 15 62 63 22 23 64 65 66 67 68 69 70 71 72 73 74 75 24 76 25 77 78 79 80 81 82 83 26 84 27 85 28 30 29 31 86 87 88 89 90 91 32 92 33 93 34 94 35 95 36 96 37 97 38 40 39 41 98 99 100 101 102 103 42 104 43 105 43 106 107 45 46 47 108 48 109 49 110 49 111 51 113 114 115 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 2 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 2 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 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 20 10 76 24 84 26 2 1 21 11 77 25 85 27 2 1 26 24 28 30 92 32 2 1 27 25 29 31 93 33 2 1 32 30 94 34 96 36 2 1 33 31 95 35 97 37 2 1 36 34 38 40 104 42 2 1 37 35 39 41 105 43 2 1 42 40 106 43 107 41 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 15.9522 17.6843 15.9522 9.4142 1.62 9.4142 1.62 10.2803 2.486 10.2803 2.486 11.1463 3.352 11.1463 3.352 8.4142 8.9142 0.62 1.12 10.2803 2.486 12.0123 4.2181 9.4142 3.352 9.4142 3.352 10.2803 2.486 8.5482 4.2181 8.5482 4.2181 7.6822 5.0841 7.6822 5.0841 8.5482 4.2181 6.8162 5.9501 6.8162 5.9501 15.9522 15.0862 16.8182 15.0862 16.8182 15.9522 16.8182 16.8182 9.2022 8.8036 1.0094 1.408 10.6788 9.8817 2.0875 2.8846 11.7569 11.3583 3.5641 3.9626 8.4142 7.7942 8.4142 8.3773 8.6042 9.4512 0.62 0 0.62 1.6569 0.81 0.5831 10.8172 1.9491 11.7023 12.5492 12.3223 4.5281 4.755 3.9081 8.8773 3.889 9.9702 10.8172 10.5903 2.796 1.9491 2.176 8.0113 4.755 9.0851 3.6811 7.1452 5.621 8.2382 9.0851 8.8582 4.5281 3.6811 3.9081 6.2792 6.4871 7.3531 5.4132 14.5492 17.3552 14.5492 17.3552 15.4153 17.4382 16.8182 16.1982 15.4153 6.82 10.8199 10.8199 17.4749 1.975 18.4749 0.9749 18.9749 0.4749 16.9749 2.475 18.4749 0.9749 17.4749 1.975 17.4749 16.6089 1.975 2.841 15.9749 3.475 16.9749 2.475 15.4749 3.975 14.4749 4.975 13.9749 5.475 13.9749 5.475 12.9749 6.475 12.4749 6.975 11.4749 7.975 10.9749 8.475 10.9749 8.475 9.975 9.475 9.82 9.32 9.32 8.32 8.32 7.82 11.3199 12.3199 19.0576 18.3673 1.0826 0.3923 19.4499 19.4499 0 0 18.3673 19.0576 0.3923 1.0826 18.0949 17.4749 16.8549 16.9189 16.072 16.2989 2.595 1.975 1.355 3.151 3.3779 2.531 15.6649 3.785 16.438 16.6649 17.5119 1.938 2.7849 3.0119 15.7849 3.665 13.438 13.6649 14.5119 6.0119 5.785 4.938 14.2849 5.165 12.6649 6.785 12.7849 6.665 10.438 10.6649 11.5119 9.0119 8.785 7.938 11.2849 8.1649 9.6649 9.785 9.6299 9.6299 8.01 8.01 11.1299 12.3199 12.9399 12.3199 6.51 8 8 8 8 8 8 44 44 45 46 47 48 45 46 47 48 49 49 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3000000000000000000000000000000000000000304080000000000000010000001E00100800000E0C81900032C682C00200880225525000820000212200088800066C88082622C2919384700864D411C8D807B0C0C00F00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-hydroxyphenyl)acetamide;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-hydroxyphenyl)acetamide;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-hydroxyphenyl)acetamide;1,3,3-trimethyl-2-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>E</I>,11<I>E</I>,13<I>E</I>,15<I>E</I>,17<I>E</I>)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-hydroxyphenyl)acetamide;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-hydroxyphenyl)ethanamide;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-hydroxyphenyl)acetamide;1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H56.C8H9NO2/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10;1-6(10)9-7-2-4-8(11)5-3-7/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3;2-5,11H,1H3,(H,9,10)/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YBAGHZJKQSOOTQ-UKLSCZHBSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 687.50153032 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C48H65NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 688.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C.CC(=O)NC1=CC=C(C=C1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C.CC(=O)NC1=CC=C(C=C1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 49.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 687.50153032 51 0 0 0 9 9 0 0 2 -1