71680 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 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 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 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 16 23 56 24 25 57 6 7 11 26 8 13 27 9 16 28 12 14 20 10 18 21 15 19 29 15 30 31 17 24 32 17 33 34 16 35 36 37 38 39 40 22 41 42 23 43 44 45 46 47 48 49 50 23 51 52 53 25 54 55 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 7 11 26 3 1 6 5 8 13 27 1 1 7 5 9 16 28 1 1 8 6 12 14 20 3 1 9 7 10 18 21 3 1 10 9 15 19 29 1 1 12 8 17 24 32 3 1 23 2 19 22 53 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 5.3307 2.5357 8.5179 10.4749 7.0628 7.9288 6.1968 7.9288 5.2868 5.2787 7.0789 8.875 8.875 7.0628 6.1808 6.1968 9.4586 4.3599 4.3433 7.9288 5.2945 3.412 3.4037 9.1857 10.1642 7.6021 8.0188 6.9329 5.282 7.2969 7.688 9.4875 8.624 9.4124 7.4613 6.6643 5.7835 6.5818 9.9195 9.9195 4.7681 3.97 3.946 4.7443 8.5488 7.9288 7.3088 5.9145 5.2993 4.6745 3.2075 2.8004 2.8686 10.1848 10.778 2 11.0815 0.7792 -2.7732 2.2787 2.6912 -1.2208 -0.7208 -0.7208 0.2792 -1.2277 -2.2693 -2.2624 0.5839 -1.0256 0.7792 -2.7901 0.2792 -0.2208 -0.6636 -2.819 1.2792 -0.2277 -1.1916 -2.2765 1.5344 1.7406 -1.5267 -1.5661 -0.2958 -3.1193 -2.8427 -2.1468 0.6801 -1.5925 -1.3348 1.2541 1.2541 -3.2661 -3.263 -0.6356 0.1939 -0.1969 -0.1816 -3.295 -3.2919 1.2792 1.8992 1.2792 -0.2325 0.3923 -0.2229 -0.6063 -1.2929 -1.9634 1.121 1.6533 -2.4611 2.819 3 6 6 3 3 6 3 6 5 6 7 8 9 10 12 23 11 27 28 20 21 29 24 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 586 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07838000000000000000000000000000001800000003060C0000000000060C00000001A00000800000F14A0800202000000020008008010000200000000000000000140000000101200000000400004000000000188CAF0AF8000000000000000C000060000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,5S,9S,14S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,5S,9S,14S)-3-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>,5<I>S</I>,9<I>S</I>,14<I>S</I>)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,5S,9S,14S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,5S,9S,14S)-10,13-dimethyl-3-oxidanyl-17-(2-oxidanylethanoyl)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,5S,9S,14S)-17-glycoloyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14?,15-,16?,19+,20?,21?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XWYBFXIUISNTQG-LBNMLWDKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CC[C@H](C[C@@H]1CCC3[C@@H]2C(=O)CC4([C@H]3CCC4C(=O)CO)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.23005950 25 8 4 4 0 0 0 0 1 -1