60210728 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 8 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 1 1 1 1 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 40 41 41 41 42 42 43 43 18 19 42 43 6 8 12 13 7 9 14 15 10 44 45 11 46 47 16 20 17 21 18 48 49 19 50 51 52 53 54 55 56 57 58 59 60 61 62 63 18 22 19 23 24 64 25 65 66 67 68 69 70 71 26 72 27 73 28 30 29 31 74 75 76 77 78 79 32 80 33 81 34 82 35 83 36 84 37 85 38 40 39 41 42 86 43 87 88 89 90 91 92 93 94 95 96 97 2 2 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 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20 8 64 24 72 26 2 1 21 9 65 25 73 27 2 1 26 24 28 30 80 32 2 1 27 25 29 31 81 33 2 1 32 30 82 34 84 36 2 1 33 31 83 35 85 37 2 1 36 34 40 38 86 42 2 1 37 35 41 39 87 43 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 13.3923 5.5981 8.1962 13.3923 3 14.2583 3 12.5263 3.866 14.2583 3.866 13.8923 12.8923 2 2.5 12.5263 4.732 13.3923 4.732 11.6603 3.866 11.6603 5.5981 11.6603 4.732 10.7942 4.732 9.9282 3.866 10.7942 5.5981 9.9282 5.5981 9.9282 6.4641 9.0622 6.4641 9.0622 7.3301 8.1962 5.5981 8.1962 7.3301 14.4704 14.8689 2.3894 2.788 14.8689 14.4704 3.4675 4.2646 13.3554 14.2023 14.4292 12.3554 12.5823 13.4292 2 1.38 2 3.0369 2.19 1.9631 11.1233 3.3291 11.9703 11.1233 11.3503 5.9081 6.135 5.2881 12.1972 5.269 10.2382 9.3913 9.6182 4.176 3.3291 3.556 11.3312 6.135 9.3913 5.0611 10.4651 7.001 9.5991 7.8671 8.5062 7.6592 7.8862 5.9081 5.0611 5.2881 7.9841 7.5856 7.1181 6.7196 9.75 -9.75 -0.25 6.75 -8.25 7.25 -9.25 7.25 -7.75 8.25 -9.75 5.884 5.884 -8.25 -7.384 8.25 -8.25 8.75 -9.25 6.75 -6.75 8.75 -7.75 5.75 -6.25 5.25 -5.25 5.75 -4.75 4.25 -4.75 3.75 -3.75 2.75 -3.25 2.25 -2.25 1.25 -1.75 2.75 -1.75 0.75 -0.75 6.6674 7.3577 -9.1423 -9.8326 8.1423 8.8326 -10.2249 -10.2249 5.574 5.347 6.194 6.194 5.347 5.574 -7.63 -8.25 -8.87 -7.074 -6.847 -7.694 7.06 -6.44 9.2869 9.06 8.2131 -8.2869 -7.44 -7.2131 5.44 -6.56 6.2869 6.06 5.2131 -4.2131 -4.44 -5.2869 3.94 -5.06 4.06 -3.44 2.44 -3.56 0.94 -2.06 3.2869 3.06 2.2131 -1.2131 -1.44 -2.2869 1.3326 0.6423 -0.1674 -0.8577 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3000000000000000000000000000000000000000204000000000000000000000001A00000000000E04A080020200000004008802A052000000000020000008080100004808041200210002100000800008A1030888C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-1-cyclohex-2-enone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>)-9-[(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,4,4-trimethylcyclohex-2-en-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-9-(3-keto-2,6,6-trimethyl-cyclohexen-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C40H54O3/c1-29(17-19-35-33(5)37(41)21-25-39(35,7)8)13-11-15-31(3)23-27-43-28-24-32(4)16-12-14-30(2)18-20-36-34(6)38(42)22-26-40(36,9)10/h11-20,23-24H,21-22,25-28H2,1-10H3/b15-11+,16-12+,19-17+,20-18+,29-13+,30-14+,31-23+,32-24+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 TYSGZMLWBKXAII-AYIMODKESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 10.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.40729558 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H54O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCOCC=C(C)C=CC=C(C)C=CC2=C(C(=O)CCC2(C)C)C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/COC/C=C(/C=C/C=C(/C=C/C2=C(C(=O)CCC2(C)C)C)\C)\C)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 43.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 582.40729558 43 0 0 0 8 8 0 0 1 -1