11957460 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 8 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 2 2 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 21 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 41 42 42 42 43 43 44 13 71 14 72 19 20 7 9 15 16 8 10 17 18 19 45 46 20 47 48 11 21 12 22 13 23 14 24 19 49 20 50 51 52 53 54 55 56 57 58 59 60 61 62 25 63 26 64 65 66 67 68 69 70 27 73 28 74 29 31 30 32 75 76 77 78 79 80 33 81 34 82 35 83 36 84 37 85 38 86 39 41 40 42 43 87 44 88 89 90 91 92 93 94 44 95 96 1 1 1 1 2 2 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 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 13 1 11 19 49 3 1 14 2 12 20 50 3 1 21 9 63 25 73 27 2 1 22 10 64 26 74 28 2 1 27 25 29 31 81 33 2 1 28 26 30 32 82 34 2 1 33 31 83 35 85 37 2 1 34 32 84 36 86 38 2 1 37 35 41 39 43 87 1 1 38 36 42 40 44 88 1 1 43 39 95 44 96 40 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 15.1244 5.5981 13.3923 3.866 12.5263 3 12.5263 3 13.3923 3.866 14.2583 4.732 14.2583 4.732 11.5263 12.0263 2 2.5 13.3923 3.866 13.3923 3.866 15.1244 5.5981 12.5263 4.732 12.5263 4.732 13.3923 3.866 11.6603 5.5981 11.6603 5.5981 10.7942 6.4641 10.7942 6.4641 9.9282 7.3301 11.6603 5.5981 9.0622 8.1962 12.3142 11.9157 2.3894 2.788 14.7953 4.732 11.5263 10.9063 11.5263 11.4893 11.7163 12.5632 2 1.38 2 3.0369 2.19 1.9631 13.9292 3.3291 14.8144 15.6613 15.4344 5.9081 6.135 5.2881 15.1244 5.5981 11.9893 5.269 13.0823 13.9292 13.7023 4.176 3.3291 3.556 11.1233 6.135 12.1972 5.0611 10.2573 7.001 9.9282 7.3301 11.3503 12.1972 11.9703 5.9081 5.0611 5.2881 9.0622 8.1962 7.75 -7.75 8.75 -8.75 6.25 -6.25 7.25 -7.25 5.75 -5.75 6.25 -6.25 7.25 -7.25 6.25 5.384 -6.25 -5.384 7.75 -7.75 4.75 -4.75 5.75 -5.75 4.25 -4.25 3.25 -3.25 2.75 -2.75 2.75 -2.75 1.75 -1.75 1.25 -1.25 0.25 -0.25 -0.25 0.25 -0.25 0.25 0.25 -0.25 7.8326 7.1423 -7.1423 -7.8326 6.94 -7.87 6.87 6.25 5.63 5.694 4.847 5.074 -5.63 -6.25 -6.87 -5.074 -4.847 -5.694 4.44 -4.44 5.2131 5.44 6.2869 -6.2869 -5.44 -5.2131 8.37 -8.37 4.56 -4.56 2.2131 2.44 3.2869 -2.2131 -2.44 -3.2869 3.06 -3.06 1.44 -1.44 1.56 -1.56 -0.87 0.87 -0.7869 -0.56 0.2869 0.7869 0.56 -0.2869 0.87 -0.87 3 3 13 14 1 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1340 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800000000000000000000000000000000000000204000000000000000000000001A00000800000E14A080020200000002008802A052000200000020000008080140000808141200010000500004800008900388C0C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethyl-4-oxo-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethyl-4-oxo-1-cyclohexenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-1-cyclohex-3-enone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>Z</I>,9<I>E</I>,11<I>Z</I>,13<I>E</I>,15<I>E</I>,17<I>E</I>)-18-(3-hydroxy-2,6,6-trimethyl-4-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E,17E)-18-(3-hydroxy-2,6,6-trimethyl-4-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3,5,5-trimethyl-2-oxidanyl-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxidanyl-4-oxidanylidene-cyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-hydroxy-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E,17E)-18-(3-hydroxy-4-keto-2,6,6-trimethyl-cyclohexen-1-yl)-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,37-38,43-44H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15-,28-16-,29-19+,30-20+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RQWOHGAQECLWCJ-LGRNBLSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 9.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 596.38656014 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C40H52O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 596.8 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CC(=O)C1O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(C(=O)CC2(C)C)O)C)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CC(=O)C1O)(C)C)/C=C/C(=C/C=C/C(=C\C=C\C=C(/C=C/C=C(/C=C/C2=C(C(C(=O)CC2(C)C)O)C)\C)\C)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 596.38656014 44 2 0 2 9 9 0 0 1 -1