20055048 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 17 17 17 8 8 8 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 2 3 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 26 26 27 27 27 14 26 25 26 56 8 9 15 28 12 14 19 10 16 29 11 13 30 18 21 22 13 31 32 33 34 17 35 17 36 37 20 38 39 40 41 20 24 42 43 44 45 46 23 47 48 49 50 51 25 52 53 25 54 27 55 1 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 15 9 28 2 1 8 7 14 12 19 2 1 9 7 10 16 29 1 1 10 9 11 13 30 1 1 11 10 21 18 22 2 1 14 4 17 8 35 2 1 26 4 6 27 55 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 10.2498 10.8897 8.9886 8.65 2 10.2963 7.3931 7.3931 6.5271 5.661 4.751 6.5271 5.661 8.3393 8.3393 6.5431 8.9229 4.743 7.3931 5.6451 3.8242 4.7587 2.8763 3.8076 2.868 9.6285 9.9391 7.483 7.2664 6.3972 6.9256 6.1285 5.449 5.0504 7.9018 8.0883 8.8767 6.7612 7.1523 9.3838 9.3838 8.0131 7.3931 6.7731 5.2478 6.046 4.2324 3.4343 5.3787 4.7635 4.1388 2.6718 2.2647 3.81 9.4359 10.903 3.2303 1.9692 2.5905 1.1231 -3.1845 0.585 -1.1322 -0.1322 -1.6322 -1.1322 -1.639 0.3678 -0.1322 0.1726 -1.4369 -2.6737 -0.6322 -2.6806 0.8678 -3.2014 -1.0749 -0.639 -1.6029 -3.2303 -2.6878 1.3293 2.2798 -1.9774 -2.0515 -0.7072 0.8428 0.8428 0.4504 -0.2398 0.6119 -2.0038 -1.7461 -3.2541 -2.5582 -1.0469 -0.2174 0.8678 1.4878 0.8678 -3.6774 -3.6743 -0.6083 -0.5929 -0.6438 -0.0191 -0.6343 -1.0176 -1.7043 -3.8503 0.74 0.7129 6 5 5 6 5 5 3 7 8 9 10 11 14 26 28 19 29 30 22 4 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 658 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783000060000000000000000000000000180000000306080000000000060C00000001A02000800000F16B080830208000006008802A05200000000002000000008010001481010120001000200000480000C010388C8F08F8000000000000000800004000020000080000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trichloro-1-hydroxy-ethoxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trichloro-1-hydroxyethoxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-10,13-dimethyl-17-(2,2,2-trichloro-1-hydroxyethoxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trichloro-1-hydroxyethoxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-[2,2,2-tris(chloranyl)-1-oxidanyl-ethoxy]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2,2,2-trichloro-1-hydroxy-ethoxy)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H29Cl3O3/c1-19-9-7-13(25)11-12(19)3-4-14-15-5-6-17(27-18(26)21(22,23)24)20(15,2)10-8-16(14)19/h11,14-18,26H,3-10H2,1-2H3/t14-,15-,16-,17-,18?,19-,20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DNADMXUXHNLBKR-SIGPKOBDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.118228 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H29Cl3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 435.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CCC3C(C1CCC2OC(C(Cl)(Cl)Cl)O)CCC4=CC(=O)CCC34C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(C(Cl)(Cl)Cl)O)CCC4=CC(=O)CC[C@]34C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 46.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 434.118228 27 7 6 1 0 0 0 0 1 -1