5281251 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 8 8 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 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 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 38 38 39 39 39 40 40 40 41 41 42 15 16 5 7 9 10 6 8 11 12 15 43 44 16 45 46 13 19 14 20 47 48 49 50 51 52 53 54 55 56 57 58 17 21 18 22 17 18 59 60 23 61 24 62 63 64 65 66 67 68 25 69 26 70 27 29 28 30 71 72 73 74 75 76 31 77 32 78 33 79 34 80 35 81 36 82 37 39 38 40 41 83 42 84 85 86 87 88 89 90 42 91 92 2 2 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 1 1 1 1 1 2 1 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 7 3 13 19 23 61 1 1 8 4 14 20 24 62 1 1 23 19 69 25 27 29 1 1 24 20 70 26 28 30 1 1 29 25 77 31 79 33 2 1 30 26 78 32 80 34 2 1 33 31 81 35 39 37 2 1 34 32 82 36 40 38 2 1 37 35 83 41 91 42 2 1 38 36 84 42 92 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 11.5263 3.732 10.6603 4.5981 10.6603 4.5981 11.5263 3.732 9.6602 10.1603 5.5981 5.0981 12.3923 2.866 11.5263 3.732 12.3923 2.866 11.5263 3.732 13.2583 2 10.6603 4.5981 10.6603 4.5981 11.5263 3.732 9.7942 5.4641 9.7942 5.4641 8.9282 6.3301 8.9282 6.3301 8.0622 7.1962 9.7942 5.4641 8.0622 7.1962 10.0497 10.4482 5.2087 4.8101 9.6602 9.0402 9.6602 10.6972 9.8503 9.6233 5.5981 6.2181 5.5981 4.5611 5.4081 5.635 12.9292 2.3291 12.0632 3.1951 13.5683 13.7953 12.9483 1.69 1.4631 2.31 10.1233 5.135 11.8363 12.0632 11.2163 3.422 3.1951 4.042 9.2573 6.001 10.3312 4.9272 8.3913 6.8671 7.5252 7.7331 10.1042 10.3312 9.4842 5.1541 4.9272 5.7741 8.5991 6.6592 -10.25 10.25 -7.75 7.75 -8.75 8.75 -7.25 7.25 -7.75 -6.884 7.75 6.884 -7.75 7.75 -9.25 9.25 -8.75 8.75 -6.25 6.25 -7.25 7.25 -5.75 5.75 -4.75 4.75 -4.25 4.25 -4.25 4.25 -3.25 3.25 -2.75 2.75 -1.75 1.75 -1.25 1.25 -1.25 1.25 -0.25 0.25 -8.6423 -9.3326 8.6423 9.3326 -7.13 -7.75 -8.37 -6.574 -6.347 -7.194 7.13 7.75 8.37 6.574 6.347 7.194 -9.06 9.06 -5.94 5.94 -7.7869 -6.94 -6.7131 7.7869 6.94 6.7131 -6.06 6.06 -4.7869 -3.94 -3.7131 4.7869 3.94 3.7131 -4.56 4.56 -2.94 2.94 -3.06 3.06 -1.56 1.56 -1.7869 -0.94 -0.7131 1.7869 0.94 0.7131 0.06 -0.06 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3000000000000000000000000000000000000000204000000000000000000000001A00000000000E048080000200000000008802A05200000000002000000808010000480800120001000000000080000881030888000F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-cyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxo-1-cyclohex-2-enylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]-1-cyclohex-2-enone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>E</I>)-3,5,5-trimethyl-4-[(2<I>E</I>,4<I>E</I>,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>)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-3,5,5-trimethyl-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxidanylidene-cyclohex-2-en-1-ylidene)octadeca-2,4,6,8,10,12,14,16-octaenylidene]cyclohex-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4E)-4-[(2E,4E,6E,8E,10E,12E,14E,16E,18E)-18-(4-keto-2,6,6-trimethyl-cyclohex-2-en-1-ylidene)-3,7,12,16-tetramethyl-octadeca-2,4,6,8,10,12,14,16-octaenylidene]-3,5,5-trimethyl-cyclohex-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H50O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VWXMLZQUDPCJPL-ZDHAIZATSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 562.381080833 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H50O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 562.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=O)CC(C1=CC=C(C)C=CC=C(C)C=CC=CC(=CC=CC(=CC=C2C(=CC(=O)CC2(C)C)C)C)C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC\1=CC(=O)CC(/C1=C\C=C(\C=C\C=C(\C=C\C=C\C(=C\C=C\C(=C\C=C\2/C(CC(=O)C=C2C)(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 34.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 562.381080833 42 0 0 0 10 10 0 0 1 -1