6714002 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 69 70 71 8 8 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 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 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 24 25 25 26 26 27 27 28 28 31 32 32 32 33 33 33 34 34 34 35 35 35 13 30 16 57 23 27 31 30 32 29 30 31 10 13 14 20 11 15 36 12 19 37 16 17 38 18 23 16 39 40 18 41 42 43 22 24 25 44 45 21 46 47 48 49 50 22 51 52 26 27 53 54 55 28 56 29 58 59 60 29 61 33 34 62 63 35 64 65 66 67 68 69 70 71 1 1 1 1 2 1 1 1 1 2 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 2 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 9 10 13 14 20 1 1 10 9 15 11 36 2 1 11 10 12 19 37 1 1 12 11 17 16 38 2 1 13 1 9 18 23 1 1 16 2 14 12 43 2 1 17 12 22 24 25 1 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 69 70 71 8.0319 4.795 9.7423 10.9151 7.4996 2 9.1931 11.0932 7.3931 7.3931 6.5271 5.661 8.3393 6.5271 8.3393 5.661 4.751 8.9229 6.5431 7.3931 5.6451 4.743 9.334 4.7587 3.8242 3.8076 9.9204 2.8763 2.868 8.2415 11.5015 6.548 12.4962 5.806 13.0826 7.483 7.2664 6.3972 6.9256 6.1285 8.0883 8.8767 5.661 9.3838 9.3838 6.7612 7.1523 8.0131 7.3931 6.7731 5.2478 6.046 5.3787 4.7635 4.1388 3.8361 4.795 3.81 9.3627 10.0903 2.343 6.0587 6.8381 13.0539 12.3263 6.2216 5.3459 5.3903 12.5803 13.4461 13.5848 1.1716 0.4153 1.2357 -0.3844 2.8198 -3.137 2.4568 -2.1073 -0.0847 -1.0847 -1.5847 -1.0847 0.22 0.4153 -1.3894 -0.0847 -1.5915 -0.5847 -2.6262 0.9153 -3.154 -2.6331 0.3228 -0.5916 -1.0275 -3.1829 -0.4872 -1.5554 -2.6404 2.1494 -1.1944 2.5124 -1.0916 3.1829 -1.9016 -1.9299 -2.004 -0.6597 0.8902 0.8902 -1.9563 -1.6987 0.5353 -0.9994 -0.17 -3.2066 -2.5107 0.9153 1.5353 0.9153 -3.6299 -3.6268 -0.5964 0.0284 -0.5868 -0.4076 1.0353 -3.8029 -0.758 -1.0835 -1.2392 2.1316 1.9645 -0.8208 -0.4953 3.6429 3.5985 2.7228 -2.2652 -2.4039 -1.5381 5 6 5 6 6 5 5 9 10 11 12 13 16 17 20 36 37 38 1 2 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 982 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C00000000000000000000000000000180000000306080000000000060C00000001A00000800000F54A080020208000006008802A0D208020000002000000808014000481010120001042240000580000C0183C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanoic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(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>)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-11-hydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(8S,9S,10R,11S,13S,14S,17R)-17-ethoxycarbonyloxy-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propionic acid [2-[(8S,9S,10R,11S,13S,14S,17R)-17-carbethoxyoxy-11-hydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H36O8/c1-5-22(31)34-15-21(30)27(35-24(32)33-6-2)12-10-19-18-8-7-16-13-17(28)9-11-25(16,3)23(18)20(29)14-26(19,27)4/h9,11,13,18-20,23,29H,5-8,10,12,14-15H2,1-4H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FNPXMHRZILFCKX-KAJVQRHHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.24101810 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H36O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C)OC(=O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 116 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 488.24101810 35 7 7 0 0 0 0 0 1 -1