5281253 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 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 2 2 2 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 27 27 28 29 29 29 30 30 31 31 32 33 33 33 34 34 35 35 35 36 36 36 37 37 38 39 39 39 40 40 40 2 4 7 8 3 41 42 5 43 44 6 9 6 45 46 10 47 48 49 50 51 52 11 53 54 55 56 12 57 13 14 58 59 60 15 61 16 62 17 63 18 19 64 65 66 20 67 21 68 22 69 23 70 24 25 26 71 72 73 74 28 75 28 30 33 76 31 34 35 32 77 32 78 79 80 81 82 37 83 84 85 86 38 39 40 38 87 88 89 90 91 92 93 94 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 9 4 53 11 57 12 2 1 12 11 13 14 61 15 2 1 15 14 62 16 63 17 2 1 17 16 18 19 67 20 2 1 20 19 68 21 69 22 2 1 22 21 70 23 25 24 2 1 24 23 71 26 75 28 2 1 27 30 33 28 76 26 2 1 29 34 35 31 78 32 2 1 30 27 77 32 79 31 2 1 34 29 83 37 87 38 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 3 3 3.866 3.866 4.732 4.732 2 2.5 3.866 5.5981 4.732 4.732 3.866 5.5981 5.5981 6.4641 6.4641 5.5981 7.3301 7.3301 8.1962 8.1962 9.0622 9.0622 9.9282 9.9282 10.7942 9.9282 12.5263 10.7942 11.6603 11.6603 11.6603 12.5263 13.3923 14.2583 13.3923 13.3923 14.2583 15.1244 2.3894 2.788 3.4675 4.2646 4.9441 5.3426 2 1.38 2 3.0369 2.19 1.9631 3.3291 5.9081 6.135 5.2881 5.269 4.176 3.3291 3.556 6.135 5.0611 7.001 5.9081 5.0611 5.2881 7.8671 6.7932 8.7331 7.6592 8.5252 9.6182 10.4651 10.2382 10.4651 9.3913 10.2573 11.1233 12.1972 11.3503 12.1972 11.9703 11.9893 13.0823 13.9292 13.7023 13.9292 12.8554 14.8783 14.2583 13.6383 14.8144 15.6613 15.4344 -9 -10 -10.5 -8.5 -10 -9 -9 -8.134 -7.5 -8.5 -7 -6 -5.5 -5.5 -4.5 -4 -3 -2.5 -2.5 -1.5 -1 0 0.5 1.5 0 2 3.5 3 6.5 4.5 6 5 3 7.5 6 9.5 8 9 10.5 9 -9.8923 -10.5826 -10.9749 -10.9749 -10.5826 -9.8923 -8.38 -9 -9.62 -7.824 -7.597 -8.444 -7.19 -9.0369 -8.19 -7.9631 -7.31 -4.9631 -5.19 -6.0369 -5.81 -4.19 -4.31 -1.9631 -2.19 -3.0369 -2.81 -1.19 -1.31 0.31 1.81 -0.5369 -0.31 0.5369 1.69 3.31 4.81 6.31 4.69 2.4631 2.69 3.5369 7.81 5.4631 5.69 6.5369 7.69 9.31 10.5 11.12 10.5 8.4631 8.69 9.5369 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1220 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C0000000000000000000000000000000000000000200000000000000000000000001800000000000E008000000200000000008002204200000000002000000808000000080800020001000000000080000880030080C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethyl-cyclohexene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 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>,19<I>E</I>,21<I>E</I>)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethylcyclohexene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethyl-cyclohexene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaenyl]-1,3,3-trimethyl-cyclohexene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H54/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-16,18-27,29-30H,17,28,31H2,1-10H3/b12-11+,21-13+,22-14+,23-16+,26-15+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AIBOHNYYKWYQMM-MXBSLTGDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 14.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.422551722 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H54 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.9 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=CC=C(C)C=CC=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=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=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 2021.10.14 534.422551722 40 0 0 0 11 11 0 0 1 -1