27990 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 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 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 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 35 35 36 36 37 38 38 39 5 15 25 34 34 37 39 6 7 13 8 40 41 11 42 43 10 44 45 10 12 19 46 47 48 14 49 50 16 51 52 53 54 55 15 20 21 17 56 57 18 58 59 22 26 60 61 62 63 25 28 24 29 23 64 65 27 66 67 25 31 68 69 70 30 71 72 73 74 75 76 77 78 32 33 79 80 81 82 86 87 88 83 84 85 35 36 37 38 89 90 39 91 92 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 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 5 1 7 6 13 2 1 9 10 12 19 46 1 1 18 17 22 26 60 1 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 8.9561 5.4641 4.5981 2 9.8622 10.8622 9.8622 11.3655 12.8688 12.3655 8.9561 13.8688 10.3588 8.0622 8.0622 14.3722 15.3722 15.8755 12.3722 7.1962 7.1962 16.8755 17.3788 6.3301 6.3301 15.3788 18.3788 7.1962 7.1962 18.8821 5.4641 19.8821 18.3855 4.5981 3.732 3.732 2.866 2.866 2 10.7522 11.444 10.473 10.0712 11.4755 10.7837 12.2488 12.2555 12.9473 9.3497 8.5515 13.7588 14.4506 9.8207 10.6668 10.897 14.4822 13.7904 15.2621 15.9539 15.2555 12.9103 12.0643 11.8341 16.7655 17.4573 17.4888 16.797 15.917 15.0709 14.8407 18.2688 18.9606 7.8162 7.1962 6.5762 6.5762 7.1962 7.8162 18.2622 5.1541 4.9272 5.7741 18.9236 18.0776 17.8474 19.8798 20.5021 19.8845 4.269 2.866 2.866 1.4631 -2.7889 -0.7543 -2.2543 -0.7543 -2.2751 -2.279 -1.2335 -1.4149 -0.5546 -1.4187 -0.7196 -0.5585 -3.143 -1.2543 -2.2543 0.3056 0.3018 1.1659 0.3133 -0.7543 -2.7543 1.162 2.0261 -2.2543 -1.2543 2.0338 2.0222 0.2457 -3.7543 2.8863 -2.7543 2.8825 3.7543 -1.2543 -0.7543 0.2457 -1.2543 0.7457 0.2457 -2.8891 -2.4932 -1.3396 -0.6498 -0.8047 -1.2006 -0.5522 -2.0289 -1.633 -0.2406 -0.2498 -1.1686 -0.7728 -3.451 -3.6812 -2.8351 0.9158 0.5199 -0.3084 0.0875 1.1682 0.6213 0.8515 0.0054 0.5518 0.9477 2.6362 2.2404 2.3417 2.5719 1.7259 1.4121 1.8079 0.2457 0.8657 0.2457 -3.7543 -4.3743 -3.7543 2.8887 -2.2173 -3.0643 -3.2912 4.0622 4.2924 3.4464 2.2625 2.8801 3.5025 0.5557 -1.8743 1.3657 0.5557 8 8 6 6 8 8 8 6 8 8 8 8 8 8 8 4 4 5 9 14 14 15 18 20 21 24 35 35 36 38 37 39 13 19 15 20 21 26 25 24 25 36 37 38 39 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 725 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07E30000000000000000000000000000000000000003C488000000000000091C000001E00000000000D44C19A043E8E92081400A80230F74C0082882035222008D8213C6CD80C26FAC4B59B863BA8E6C011C8E9C7D8D1F20EC1000300001800008200060000300000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] pyridine-3-carboxylate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-pyridinecarboxylic acid [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 nicotinic acid [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-yl] ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C35H53NO3/c1-24(2)13-9-14-25(3)15-10-16-26(4)17-11-20-35(8)21-19-31-29(7)32(27(5)28(6)33(31)39-35)38-34(37)30-18-12-22-36-23-30/h12,18,22-26H,9-11,13-17,19-21H2,1-8H3/t25-,26-,35-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 MSCCTZZBYHQMQJ-AZAGJHQNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 11.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 535.402545 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C35H53NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 535.80022 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C2C(=C(C(=C1C)OC(=O)C3=CN=CC=C3)C)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C2C(=C(C(=C1C)OC(=O)C3=CN=CC=C3)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 48.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 535.402545 39 3 3 0 0 0 0 0 1 1