11626097 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 8 8 8 7 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 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 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 26 26 26 27 27 28 28 29 29 29 30 30 31 31 25 64 25 31 71 20 23 58 22 23 7 9 12 13 8 32 33 10 34 35 11 14 11 36 37 15 38 39 40 41 42 43 16 44 45 46 47 17 48 18 19 49 50 51 24 53 21 25 52 22 54 55 56 57 26 27 59 60 61 62 28 63 29 30 65 66 67 31 68 69 70 1 1 2 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 20 4 21 25 52 1 1 14 9 44 16 48 17 2 1 17 16 18 19 53 24 2 1 24 19 59 27 63 28 2 1 28 27 29 30 68 31 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 0.5369 1.403 14.2202 3.135 4.001 9.024 9.024 9.89 9.89 10.756 10.756 8.024 8.524 9.89 11.6221 10.756 10.756 9.89 11.6221 2.269 2.269 3.135 4.001 11.6221 1.403 4.8671 12.4881 12.4881 11.6221 13.3541 13.3541 8.4134 8.812 9.4915 10.2886 10.9681 11.3666 8.024 7.404 8.024 9.0609 8.214 7.9871 9.3531 11.9321 12.159 11.3121 11.293 10.2 9.3531 9.58 2.269 12.159 2.0569 1.6584 3.5335 2.7365 3.135 11.0851 4.5571 5.404 5.1771 13.025 0 11.9321 11.0851 11.3121 13.8911 13.1421 12.7435 14.2202 5.06 3.56 9.975 4.56 6.06 1.975 0.9749 0.4749 2.475 0.9749 1.975 1.975 2.841 3.475 2.475 3.975 4.975 5.475 5.475 5.06 6.06 6.56 5.06 6.475 4.56 4.56 6.975 7.975 8.475 8.475 9.475 1.0826 0.3923 0 0 0.3923 1.0826 2.595 1.975 1.355 3.151 3.3779 2.531 3.785 1.938 2.7849 3.0119 3.665 6.0119 5.785 4.938 4.44 5.165 6.6426 5.9523 7.035 7.035 3.94 6.785 4.0231 4.25 5.0969 6.665 4.75 9.0119 8.785 7.938 8.1649 10.0576 9.3673 10.5949 6 20 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 673 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3000000000000000000000000000000000000000204000000000000000000000001E00100800000E28E18006030802C00200A80222F22C000000012000000908819800080A141200C9200450000490009890032480C00F00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4,6,8-tetraenol;(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(6<I>S</I>)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H30O.C6H10N2O2/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-4-7-3-2-5(8-4)6(9)10/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;5H,2-3H2,1H3,(H,7,8)(H,9,10)/b9-6+,12-11+,16-8+,17-13+;/t;5-/m.0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PHFMWUHWIVVTCY-ZSQFOFNGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.30389314 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H40N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=NCCC(N1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=NCC[C@H](N1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 81.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.30389314 31 1 1 0 4 4 0 0 2 -1