68952 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 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 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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 10 23 21 57 22 23 6 7 11 31 9 10 16 8 15 32 12 13 33 12 34 35 14 36 14 37 38 39 40 18 19 41 42 43 17 44 45 46 47 48 18 49 50 21 20 51 52 22 53 54 22 24 25 55 56 26 58 59 27 28 60 29 61 62 30 63 64 30 65 66 67 68 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 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 5 6 11 7 31 2 1 6 5 10 9 16 2 1 7 5 8 15 32 1 1 8 7 13 12 33 2 1 10 1 14 6 36 2 1 13 8 19 18 41 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 59 60 61 62 63 64 65 66 67 68 8.65 3.8114 2 10.2963 7.3931 7.3931 6.5271 5.661 6.5271 8.3393 8.3393 5.661 4.751 8.9229 6.5431 7.3931 5.6451 4.743 3.8242 2.8763 3.8076 2.868 9.6285 9.9391 10.9176 11.2283 12.1799 10.6419 12.1816 11.2311 7.483 7.2664 6.3972 6.9256 6.1285 7.9018 8.0883 8.8767 5.449 5.0504 4.7674 9.3838 9.3838 6.7612 7.1523 8.0131 7.3931 6.7731 5.2478 6.046 4.2324 3.4343 2.6718 2.2647 9.9186 9.3253 3.2757 10.9382 11.5315 11.6659 12.3077 12.7966 10.1819 10.1805 12.7981 12.3116 11.4843 10.6947 0.867 -4.4864 -3.4406 0.3289 -1.3883 -0.3883 -1.8883 -1.3883 0.1117 -0.0835 -1.693 -0.3883 -1.8951 -0.8883 -2.9298 0.6117 -3.4575 -2.9367 -1.331 -1.859 -3.4864 -2.9439 1.0732 2.0237 2.2299 3.1805 3.4878 3.9905 4.4878 4.7985 -2.2335 -2.3076 -0.9633 0.5867 0.5867 0.3558 -2.2599 -2.0022 0.1943 -0.4959 -1.0453 -1.303 -0.4735 -3.5102 -2.8143 0.6117 1.2317 0.6117 -3.9335 -3.9304 -0.8644 -0.849 -1.2737 -1.9604 2.6434 2.1111 -4.7985 1.6103 2.1426 2.7413 2.8812 3.5516 4.4062 3.5764 4.422 5.0941 5.3645 5.1094 6 5 5 6 5 5 5 6 7 8 10 13 31 16 32 33 1 41 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 733 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000183000000306080000000000060C00000001A00000800000F14A08002020800000600880280D0080200000020200000080140004800001200000002400004800008010388C8F08F8000000000000000800004000020000080000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,10R,13S,14S,17S)-4-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclopentylpropanoic acid [(8R,9S,10R,13S,14S,17S)-4-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester 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>)-4-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,10R,13S,14S,17S)-4-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,10R,13S,14S,17S)-13-methyl-4-oxidanyl-3-oxidanylidene-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-cyclopentylpropionic acid [(8R,9S,10R,13S,14S,17S)-4-hydroxy-3-keto-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H38O4/c1-26-15-14-18-17-9-11-22(27)25(29)20(17)8-7-19(18)21(26)10-12-23(26)30-24(28)13-6-16-4-2-3-5-16/h16-19,21,23,29H,2-15H2,1H3/t17-,18-,19-,21+,23+,26+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KHKDIUPVDIEHAH-KXLSUQFWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.27700969 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H38O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=C(C(=O)CCC35)O 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(=O)CCC4CCCC4)CCC5=C(C(=O)CC[C@H]35)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 414.27700969 30 6 6 0 0 0 0 0 1 -1