5280788 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 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 2 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 37 38 38 38 39 39 40 3 9 41 42 4 10 43 44 11 15 12 16 7 11 45 46 8 12 47 48 13 49 50 14 51 52 17 53 54 18 55 56 57 58 21 23 22 24 59 60 61 62 63 64 19 65 20 66 25 26 27 28 67 68 69 70 71 72 29 73 30 74 75 76 77 78 79 80 81 82 83 84 85 86 31 87 32 88 33 89 34 90 35 37 36 38 39 91 40 92 93 94 95 96 97 98 40 99 100 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 2 1 2 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 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 1 15 11 57 5 2 1 4 2 16 12 58 6 2 1 13 7 21 23 73 29 2 1 14 8 22 24 74 30 2 1 29 23 87 31 89 33 2 1 30 24 88 32 90 34 2 1 33 31 37 35 91 39 2 1 34 32 38 36 92 40 2 1 39 35 99 40 100 36 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 25.3827 5.4641 24.5167 6.3301 22.7846 8.0622 21.9186 8.9282 26.2487 4.5981 23.6506 7.1962 21.0526 9.7942 24.5167 6.3301 27.1147 3.732 27.9808 2.866 21.0526 9.7942 20.1865 10.6603 28.8468 27.9808 2 2.866 19.3205 11.5263 18.4545 12.3923 17.5885 13.2583 16.7224 14.1244 17.5885 13.2583 15.8564 14.9904 25.7812 24.9842 5.0656 5.8626 22.3861 23.1831 8.4607 7.6636 22.3171 21.5201 8.5297 9.3267 25.8502 26.6472 4.9966 4.1996 23.6506 7.1962 23.8967 24.5167 25.1367 6.9501 6.3301 5.7101 27.1147 3.732 20.4326 21.0526 21.6726 10.4142 9.7942 9.1742 20.1865 10.6603 29.1568 29.3837 28.5368 27.3608 27.9808 28.6008 1.69 1.4631 2.31 3.486 2.866 2.246 19.3205 11.5263 18.4545 12.3923 16.7224 14.1244 16.9685 17.5885 18.2085 13.8783 13.2583 12.6383 15.8564 14.9904 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 -1.25 1.25 0.25 -0.25 -0.25 0.25 -1.25 1.25 0.25 -0.25 0.25 -1.25 -0.25 1.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -1.25 1.25 -0.25 0.25 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.7249 0.7249 -0.7249 -0.7249 -0.7249 -0.7249 0.7249 0.7249 0.87 -0.87 -1.25 -1.87 -1.25 1.25 1.87 1.25 0.87 -0.87 -1.25 -1.87 -1.25 1.25 1.87 1.25 0.87 -0.87 -0.2869 0.56 0.7869 -1.25 -1.87 -1.25 0.2869 -0.56 -0.7869 1.25 1.87 1.25 -0.87 0.87 0.87 -0.87 0.87 -0.87 -1.25 -1.87 -1.25 1.25 1.87 1.25 -0.87 0.87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 967 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C0000000000000000000000000000000000000000000000000000000000000000001800000000000C008000000200000000008002204200000000002000000808000000080800020001000000000080000880020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>E</I>,10<I>E</I>,12<I>E</I>,14<I>E</I>,16<I>E</I>,18<I>E</I>,20<I>E</I>,22<I>E</I>,26<I>E</I>)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,12,14,16,18,20,22,26,30-undecaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H60/c1-33(2)19-13-23-37(7)27-17-31-39(9)29-15-25-35(5)21-11-12-22-36(6)26-16-30-40(10)32-18-28-38(8)24-14-20-34(3)4/h11-12,15-16,19-22,25-30H,13-14,17-18,23-24,31-32H2,1-10H3/b12-11+,25-15+,26-16+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BIWLELKAFXRPDE-WTXAYMOSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 15.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.469501914 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H60 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(=CCCC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)/C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.469501914 40 0 0 0 9 9 0 0 1 -1