26133 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 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 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 2 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 27 27 28 29 29 29 30 30 30 31 31 31 11 28 14 56 23 27 62 26 28 8 11 12 18 9 15 32 10 17 33 13 14 34 16 23 14 35 36 19 21 22 37 16 38 39 40 41 20 42 43 44 45 46 20 25 47 48 24 49 50 51 52 53 27 26 54 55 26 57 58 59 29 30 60 61 31 63 64 65 66 67 1 1 1 1 2 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 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 7 8 11 12 18 1 1 8 7 15 9 32 2 1 9 8 10 17 33 1 1 10 9 13 14 34 1 1 11 1 7 16 23 1 1 13 10 21 19 22 2 1 14 2 12 10 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 59 60 61 62 63 64 65 66 67 8.0319 4.795 9.7423 10.9151 2 9.1931 7.3931 7.3931 6.5271 5.661 8.3393 6.5271 4.751 5.661 8.3393 8.9229 6.5431 7.3931 4.743 5.6451 3.8242 4.7587 9.334 2.8763 3.8076 2.868 9.9204 8.2415 7.4996 6.548 5.806 7.483 7.2664 6.3972 6.9256 6.1285 5.661 8.0883 8.8767 9.3838 9.3838 6.7612 7.1523 8.0131 7.3931 6.7731 5.2478 6.046 4.2324 3.4343 5.3787 4.7635 4.1388 2.6718 2.2647 4.795 3.81 9.3627 10.0903 7.9888 7.2094 11.2786 6.0587 6.8381 6.2216 5.3459 5.3903 1.1716 0.4153 1.2357 -0.3844 -3.137 2.4568 -0.0847 -1.0847 -1.5847 -1.0847 0.22 0.4153 -1.5915 -0.0847 -1.3894 -0.5847 -2.6262 0.9153 -2.6331 -3.154 -1.0275 -0.5916 0.3228 -1.5554 -3.1829 -2.6404 -0.4872 2.1494 2.8198 2.5124 3.1829 -1.9299 -2.004 -0.6597 0.8902 0.8902 0.5353 -1.9563 -1.6987 -0.9994 -0.17 -3.2066 -2.5107 0.9153 1.5353 0.9153 -3.6299 -3.6268 -0.5608 -0.5454 -0.5964 0.0284 -0.5868 -0.9701 -1.6568 1.0353 -3.8029 -0.758 -1.0835 3.2007 3.3678 -0.8866 2.1316 1.9645 3.6429 3.5985 2.7228 5 6 5 6 6 5 5 7 8 9 10 11 13 14 18 32 33 34 1 22 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 817 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000180000000306080000000000060C00000001A00000800000F54A080020208000006008802A0D20802000000200000000801400048001012000104024000058000080103C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butanoic acid [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl] butanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11-oxidanyl-17-(2-oxidanylethanoyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 butyric acid [(8S,9S,10R,11S,13S,14S,17R)-17-glycoloyl-11-hydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H36O6/c1-4-5-21(30)31-25(20(29)14-26)11-9-18-17-7-6-15-12-16(27)8-10-23(15,2)22(17)19(28)13-24(18,25)3/h12,17-19,22,26,28H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BMCQMVFGOVHVNG-TUFAYURCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.25118886 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H36O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)OC1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 432.25118886 31 7 7 0 0 0 0 0 1 -1