573 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 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 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 35 36 36 36 37 37 38 38 39 39 40 3 7 13 14 4 8 15 16 5 41 42 6 43 44 9 45 46 10 47 48 11 17 12 18 11 49 50 12 51 52 19 20 53 54 55 56 57 58 59 60 61 62 63 64 21 65 22 66 67 68 69 70 71 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 87 88 89 90 91 92 39 93 40 94 40 95 96 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 17 7 65 21 23 73 3 1 18 8 66 22 24 74 3 1 23 21 25 27 29 81 3 1 24 22 26 28 30 82 3 1 29 27 83 31 33 85 3 1 30 28 84 32 34 86 3 1 33 31 35 37 39 93 3 1 34 32 36 38 40 94 3 1 39 37 95 40 38 96 3 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 2.866 21.0526 2 21.9186 2 21.9186 3.732 20.1865 2.866 21.0526 3.732 20.1865 2.366 3.366 21.5526 20.5526 4.5981 19.3205 4.5981 19.3205 5.4641 18.4545 6.3301 17.5885 6.3301 17.5885 7.1962 16.7224 8.0622 15.8564 8.9282 14.9904 9.7942 14.1244 9.7942 14.1244 10.6603 13.2583 11.5263 12.3923 1.3894 1.788 22.5292 22.1306 1.788 1.3894 22.1306 22.5292 3.2646 2.4675 20.654 21.4511 1.8291 2.056 2.903 2.8291 3.676 3.903 22.0895 21.8626 21.0156 21.0895 20.2426 20.0156 4.5981 19.3205 4.9081 5.135 4.2881 19.0105 18.7836 19.6305 5.4641 18.4545 5.7101 6.3301 6.9501 18.2085 17.5885 16.9685 7.1962 16.7224 8.0622 15.8564 8.9282 14.9904 9.1742 9.7942 10.4142 14.7444 14.1244 13.5044 10.6603 13.2583 11.5263 12.3923 -0.25 0.25 0.25 -0.25 1.25 -1.25 0.25 -0.25 1.75 -1.75 1.25 -1.25 -1.116 -1.116 1.116 1.116 -0.25 0.25 1.75 -1.75 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 -1.25 1.25 0.25 -0.25 -0.25 0.25 0.3577 -0.3326 -0.3577 0.3326 1.8326 1.1423 -1.8326 -1.1423 2.225 2.225 -2.225 -2.225 -0.806 -1.653 -1.426 -1.426 -1.653 -0.806 0.806 1.653 1.426 1.426 1.653 0.806 -0.87 0.87 1.2131 2.06 2.2869 -1.2131 -2.06 -2.2869 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 -1.25 -1.87 -1.25 1.25 1.87 1.25 0.87 -0.87 -0.87 0.87 1 1 1 1 1 1 1 1 1 17 18 23 24 29 30 33 34 39 21 22 27 28 31 32 37 38 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1120 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C0000000000000000000000000000000000000000204000000000000000000000001800000000000E008000000200000000008002204200000000002000000808000000080800020001000000000080000880030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,3,3-trimethyl-2-[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 2021.10.14 1,3,3-trimethyl-2-[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 2021.10.14 1,3,3-trimethyl-2-[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 2021.10.14 1,3,3-trimethyl-2-[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 2021.10.14 1,3,3-trimethyl-2-[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 2021.10.14 1,3,3-trimethyl-2-[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 2021.10.14 InChI=1S/C40H56/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/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OENHQHLEOONYIE-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 13.5 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 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 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 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 9 0 9 0 1 -1