31326 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 8 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 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 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 26 26 27 27 13 25 16 56 15 25 27 61 7 9 11 12 8 15 28 10 13 20 16 21 29 14 22 30 14 31 32 17 33 34 19 35 36 37 17 18 38 39 40 19 23 24 41 42 43 44 45 46 47 48 49 50 51 52 53 54 26 55 27 57 58 59 60 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 6 7 9 11 12 3 1 7 6 8 15 28 3 1 8 7 10 13 20 3 1 9 6 16 21 29 3 1 10 8 14 22 30 3 1 13 1 8 19 35 3 1 16 2 9 18 38 3 1 18 16 19 23 24 3 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 4.8362 8.1823 3.0612 3.3529 2.3202 5.6428 4.7768 4.7768 6.6136 5.6428 6.5088 5.4336 5.3526 6.5088 4.0397 7.2189 4.4448 7.0961 6.3186 3.8261 7.097 5.6428 8.0875 7.7048 3.8364 7.3222 3.32 4.21 6.3275 6.1797 6.7208 7.1194 5.4327 6.05 4.7332 7.1194 6.7208 7.4112 3.8552 4.5736 6.8075 6.075 4.0184 3.2366 3.6338 6.5543 7.3967 7.6397 6.2628 5.6428 5.0228 8.1684 8.7022 8.0066 8.3195 8.3371 7.6996 6.7075 3.8984 3.2007 2 1.4352 -1.1072 -1.6705 0.5408 2.2536 -1.7096 -1.2096 -0.2096 -1.6052 0.2904 -1.2096 -2.6815 0.5789 -0.2096 -1.8767 -0.8392 -2.7845 0.1294 0.7201 0.1005 -2.4806 1.2904 0.26 0.9228 1.4162 1.8467 2.2726 -0.9582 -2.1553 0.6004 -1.7922 -1.102 -3.3015 -2.7475 0.6062 -0.3173 0.373 -1.4286 -2.9763 -3.391 1.1014 1.2902 0.6899 0.2928 -0.4889 -2.7804 -3.0234 -2.1809 1.2904 1.9104 1.2904 -0.3547 0.3409 0.8746 0.8419 -1.7076 2.3385 1.9276 2.4957 2.881 2.7845 3 3 3 3 3 3 3 3 6 7 8 9 10 13 16 18 11 15 20 21 22 1 2 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 645 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000180000000300000000000180060C00000001A00000800000F14A080020208000006008800A0D2080200000020000008000140000801101200000002400004C000030001CACCF0CF80000000000000008000040000200000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3-hydroxy-2,4,7,14-tetramethyl-9-oxo-4-vinyl-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyacetic acid (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.0<SUP>1,8</SUP>]tetradecanyl) 2-hydroxyacetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-hydroxyacetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4-ethenyl-2,4,7,14-tetramethyl-3-oxidanyl-9-oxidanylidene-6-tricyclo[5.4.3.01,8]tetradecanyl) 2-oxidanylethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxyacetic acid (3-hydroxy-9-keto-2,4,7,14-tetramethyl-4-vinyl-6-tricyclo[5.4.3.01,8]tetradecanyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRZNJUXESFHSIO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.24062418 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H34O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 83.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 378.24062418 27 8 0 8 0 0 0 0 1 -1