73604004 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 8 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 2 2 3 4 5 5 6 7 7 7 7 8 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 20 20 21 21 21 22 22 23 24 24 25 25 25 26 26 27 28 28 28 12 52 14 53 17 19 24 27 27 9 10 15 21 9 12 14 19 17 29 11 13 30 18 24 25 13 31 32 33 16 34 20 35 36 22 23 37 22 20 38 39 23 40 41 42 43 44 45 46 26 47 48 49 50 51 54 55 28 56 57 58 1 1 1 1 2 2 1 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 9 10 15 21 1 1 8 9 12 14 19 1 1 9 7 8 17 29 1 1 10 7 11 13 30 1 1 11 10 24 18 25 2 1 12 1 8 13 31 1 1 14 2 8 16 34 1 1 16 14 23 22 37 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 8.5915 6.9877 5.7165 9.3615 3.4923 3.5076 5.9201 7.696 6.8275 5.9172 4.9846 7.7173 6.8219 7.6716 4.9904 8.3476 6.6736 4.0422 8.6251 4.0452 5.5806 7.3501 8.9151 4.4922 5.4922 9.9032 3 2 6.0893 5.9248 7.7264 6.427 7.2252 7.0974 5.3963 4.5981 8.5941 3.4317 3.8316 3.8377 3.434 6.1638 5.3702 4.9974 7.5299 6.8116 4.39 5.0767 4.958 5.8069 6.0264 8.6017 6.6488 10.2921 10.1268 1.9945 1.38 2.0055 -0.7874 2.6506 2.5133 0.433 -1.7514 -3.4834 0.7239 0.7396 1.2353 -0.3177 -0.8721 -0.3018 -0.8341 1.9209 1.2833 2.89 2.2233 -0.3343 1.1096 0.7507 1.6645 2.9598 2.0666 -1.7425 -1.7337 2.2206 -2.6218 -2.6306 1.6566 -1.1677 -0.9218 -1.312 -1.305 1.687 1.752 1.7634 3.7035 -0.2266 -0.9174 1.3349 0.6462 1.875 2.2477 1.454 3.5531 3.2671 -2.354 -1.9494 -2.0484 -2.2679 -1.419 -1.4074 3.1697 1.7378 2.7988 -2.0107 -2.6361 -3.2506 6 5 5 5 6 6 6 5 7 8 9 10 11 12 14 16 21 19 29 30 25 1 2 37 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 773 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07838000000000000000000000000000001800000003060C0000600000000C00000001A00000800000F14A08002020800000600880280D2080000000020000000000100004800101600010002400005E0000000818BEAFCAF8000000000000000C000060000300001000004000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,4S,5S,9R,10S,13R,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylene-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(1R,2R,4S,5S,9R,10S,13R,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylene-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>,2<I>R</I>,4<I>S</I>,5<I>S</I>,9<I>R</I>,10<I>S</I>,13<I>R</I>,16<I>R</I>)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-11,15-dioxo-5-tetracyclo[11.2.1.0<SUP>1,10</SUP>.0<SUP>4,9</SUP>]hexadecanyl]methyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,4S,5S,9R,10S,13R,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-11,15-dioxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,2R,4S,5S,9R,10S,13R,16R)-5,9-dimethyl-14-methylidene-2,16-bis(oxidanyl)-11,15-bis(oxidanylidene)-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(1R,2R,4S,5S,9R,10S,13R,16R)-2,16-dihydroxy-11,15-diketo-5,9-dimethyl-14-methylene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H30O6/c1-11-13-8-14(24)17-21(4)7-5-6-20(3,10-28-12(2)23)15(21)9-16(25)22(17,18(11)26)19(13)27/h13,15-17,19,25,27H,1,5-10H2,2-4H3/t13-,15-,16-,17+,19-,20-,21-,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DBSKAPJFXJMMFM-VVWSPJNSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.20423867 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H30O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC1(CCCC2(C1CC(C34C2C(=O)CC(C3O)C(=C)C4=O)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC[C@]1(CCC[C@@]2([C@@H]1C[C@H]([C@]34[C@H]2C(=O)C[C@@H]([C@H]3O)C(=C)C4=O)O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.20423867 28 8 8 0 0 0 0 0 1 -1