6437838 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 7 46 24 29 25 30 23 12 24 52 7 8 10 31 9 32 11 33 14 16 34 35 36 18 22 13 19 20 37 38 39 40 41 17 21 42 43 27 44 20 26 21 45 23 28 47 48 49 50 51 25 25 53 54 55 59 60 61 56 57 58 62 63 64 65 66 67 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 10 31 1 1 7 1 9 6 32 2 1 8 6 33 11 22 18 2 1 9 7 14 16 44 27 2 1 17 15 26 20 47 13 2 1 18 11 45 21 48 15 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 8.9282 2.866 2.866 4.5981 4.5981 9.7942 9.7942 8.9282 10.6603 10.6603 8.9282 5.4641 6.3301 11.5263 7.1962 10.6603 7.1962 8.0622 5.4641 6.3301 8.0622 9.7942 4.5981 3.732 3.732 8.0622 11.5263 6.3301 2 2.866 9.7942 9.2573 8.3913 10.9703 11.1972 10.3503 6.9407 6.5422 11.8363 12.0632 11.2163 6.5856 6.9841 10.1233 7.5252 8.9282 5.7932 8.5991 10.1042 10.3312 9.4842 4.5981 8.3722 8.5991 7.7522 6.6401 6.8671 6.0201 11.2163 12.0632 11.8363 2.31 1.4631 1.69 3.486 2.866 2.246 -4.5 3 5 6 3 -3 -4 -2.5 -4.5 -2.5 -1.5 3.5 3 -4 0.5 -5.5 1.5 -1 4.5 2 0 -1 5 3.5 4.5 2 -6 5 3.5 6 -2.38 -3.69 -2.81 -3.0369 -2.19 -1.9631 2.8923 3.5826 -4.5369 -3.69 -3.4631 0.6077 -0.0826 -5.81 -1.31 -5.12 1.69 0.31 -1.5369 -0.69 -0.4631 2.38 1.4631 2.31 2.5369 4.4631 5.31 5.5369 -6.5369 -6.31 -5.4631 4.0369 3.81 2.9631 6 6.62 6 8 8 5 6 8 8 8 8 5 5 6 7 12 19 23 24 12 24 10 1 19 23 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 809 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371F07A3800000000000000000000000000000000000000200000000000000000000000001E00100800000D1CA18002020002C006008802A452400200080020200008080140004908140200010404500004D0000891420000000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyl-trideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2<I>E</I>,5<I>E</I>,7<I>E</I>,9<I>R</I>,10<I>R</I>,11<I>E</I>)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1<I>H</I>-pyridin-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyltrideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-1H-pyridin-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-dimethoxy-5-methyl-6-[(2E,5E,7E,9R,10R,11E)-3,7,9,11-tetramethyl-10-oxidanyl-trideca-2,5,7,11-tetraenyl]-1H-pyridin-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[(2E,5E,7E,9R,10R,11E)-10-hydroxy-3,7,9,11-tetramethyl-trideca-2,5,7,11-tetraenyl]-5,6-dimethoxy-3-methyl-4-pyridone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H37NO4/c1-9-18(4)22(27)19(5)15-17(3)12-10-11-16(2)13-14-21-20(6)23(28)24(29-7)25(26-21)30-8/h9-10,12-13,15,19,22,27H,11,14H2,1-8H3,(H,26,28)/b12-10+,16-13+,17-15+,18-9+/t19-,22+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BBLGCDSLCDDALX-LKGBESRRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.27225866 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H37NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C(C)C(C(C)C=C(C)C=CCC(=CCC1=C(C(=O)C(=C(N1)OC)OC)C)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C(\C)/[C@@H]([C@H](C)/C=C(\C)/C=C/C/C(=C/CC1=C(C(=O)C(=C(N1)OC)OC)C)/C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 67.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 415.27225866 30 2 2 0 4 4 0 0 1 -1