5284486 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 8 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 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 7 45 3 4 8 22 6 7 13 5 12 23 9 10 24 9 25 26 11 18 11 27 28 29 30 14 16 31 32 33 15 34 35 36 37 38 15 19 39 40 17 41 42 20 43 44 21 20 46 47 48 49 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 3 1 1 1 1 1 2 3 8 4 22 2 1 3 2 7 6 13 2 1 4 2 5 12 23 1 1 5 4 10 9 24 2 1 7 1 3 11 18 1 1 10 5 16 14 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 7.164 6.5251 6.5251 5.6591 4.7931 5.6591 7.4714 7.4714 4.7931 3.8831 8.055 5.6752 6.5251 3.8751 4.7771 2.9562 2.0084 8.2814 2.9396 2 9.0914 6.6151 6.3985 5.5292 6.0576 5.2606 7.2203 8.0087 4.581 4.1825 3.8995 8.5158 8.5158 5.8932 6.2843 7.1451 6.5251 5.9051 4.3798 5.1781 3.3645 2.5663 1.8038 1.3967 7.5796 2.942 1.39 1.7864 9.5936 1.8849 -0.3714 0.6286 -0.8714 -0.3714 1.1286 0.9333 -0.6762 0.6286 -0.8783 0.1286 -1.913 1.6286 -1.9199 -2.4407 -0.3142 -0.8422 1.5197 -2.4696 -1.9271 2.1061 -1.2167 -1.2908 0.0536 1.6035 1.6035 -1.2431 -0.9854 1.2112 0.5209 -0.0284 -0.2862 0.5433 -2.4934 -1.7974 1.6286 2.2486 1.6286 -2.9167 -2.9136 0.1524 0.1678 -0.2569 -0.9435 2.3449 -3.0896 -1.8163 -2.5092 2.4696 6 5 5 6 6 5 2 3 4 5 7 10 22 13 23 24 1 31 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0782000000000000000000000000000000180000000306080000000000060C00000001A00000800000F44808000020000000200C01A2042000800000020000000080000000800000200010000400004800008000380C0F00F8000000000000000800004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8R,9S,10R,13S,14S,17S)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YNVGQYHLRCDXFQ-JBKQDOAHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.214015512 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H28O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCC3C(C1CCC2(C#C)O)CCC4=CCCCC34 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=CCCC[C@H]34 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 284.214015512 21 6 6 0 0 0 0 0 1 -1