446925 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 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 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 27 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 5 41 42 4 6 43 44 7 45 46 8 47 48 11 13 12 14 9 49 10 50 15 16 17 18 51 52 53 54 55 56 19 57 20 58 59 60 61 62 63 64 65 66 67 68 69 70 21 71 22 72 23 73 24 74 25 27 26 28 75 76 77 78 79 80 29 81 30 82 31 83 32 84 33 85 34 86 35 37 36 38 39 87 40 88 89 90 91 92 93 94 40 95 96 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 2 1 2 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 5 1 11 13 57 19 2 1 6 2 12 14 58 20 2 1 19 13 71 21 73 23 2 1 20 14 72 22 74 24 2 1 23 21 25 27 81 29 2 1 24 22 26 28 82 30 2 1 29 27 83 31 85 33 2 1 30 28 84 32 86 34 2 1 33 31 37 35 87 39 2 1 34 32 38 36 88 40 2 1 39 35 95 40 96 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 5.4641 25.3827 4.5981 26.2487 6.3301 24.5167 3.732 27.1147 2.866 27.9808 6.3301 24.5167 7.1962 23.6506 2 2.866 28.8468 27.9808 8.0622 22.7846 8.9282 21.9186 9.7942 21.0526 9.7942 21.0526 10.6603 20.1865 11.5263 19.3205 12.3923 18.4545 13.2583 17.5885 14.1244 16.7224 13.2583 17.5885 14.9904 15.8564 5.0656 5.8626 25.7812 24.9842 4.9966 4.1996 25.8502 26.6472 3.732 27.1147 6.9501 6.3301 5.7101 23.8967 24.5167 25.1367 7.1962 23.6506 1.69 1.4631 2.31 3.486 2.866 2.246 29.1568 29.3837 28.5368 27.3608 27.9808 28.6008 8.0622 22.7846 8.9282 21.9186 10.4142 9.7942 9.1742 20.4326 21.0526 21.6726 10.6603 20.1865 11.5263 19.3205 12.3923 18.4545 14.1244 16.7224 13.8783 13.2583 12.6383 16.9685 17.5885 18.2085 14.9904 15.8564 -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 1.25 0.25 -1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 1.25 -1.25 -0.25 0.25 0.25 -0.25 -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 -0.87 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 1.25 1.87 1.25 -1.25 -1.87 -1.25 -0.87 0.87 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 1050 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 16 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,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>E</I>,8<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>,24<I>E</I>,26<I>E</I>)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,8,10,12,14,16,18,20,22,24,26,30-tridecaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H56/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/h11-12,15-22,25-32H,13-14,23-24H2,1-10H3/b12-11+,25-15+,26-16+,31-17+,32-18+,35-21+,36-22+,37-27+,38-28+,39-29+,40-30+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OAIJSZIZWZSQBC-GYZMGTAESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 15.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.438201786 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H56 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 536.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=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/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/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 2021.10.14 536.438201786 40 0 0 0 11 11 0 0 1 -1