17150 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 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 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 20 21 21 22 22 23 23 25 9 50 12 51 24 25 6 9 10 16 7 11 26 8 15 27 12 13 28 14 19 12 29 30 14 31 32 33 18 20 21 34 35 17 36 37 38 39 40 18 41 42 22 43 44 45 46 47 48 23 49 24 52 24 25 53 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 5 6 9 10 16 1 1 6 5 11 7 26 2 1 7 6 8 15 27 1 1 8 7 13 12 28 2 1 9 1 14 5 19 2 1 12 2 8 10 33 1 1 13 8 18 20 21 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 10.005 5.6506 2.8556 2 8.2487 8.2487 7.3827 6.5167 9.1949 7.3827 9.1949 6.5167 5.6067 9.7785 7.3987 8.2487 6.5007 5.5986 8.8876 5.6144 4.6798 4.6632 3.7319 3.7236 2.8718 8.3387 8.1221 7.2528 7.7812 6.9842 8.9439 9.7323 5.9797 10.2394 10.2394 7.6168 8.0079 8.8687 8.2487 7.6287 6.1034 6.9017 9.4775 8.697 8.2976 6.2344 5.6191 4.9944 4.6918 10.5709 5.6506 4.6656 2.8789 1.812 1.4209 -2.1314 -0.5298 0.9209 -0.0791 -0.5791 -0.0791 1.2257 1.4209 -0.3838 0.9209 -0.5859 0.4209 -1.6206 1.9209 -2.1483 -1.6275 2.1772 0.414 -0.0218 -2.1772 -0.5498 -1.6348 -0.0398 -0.9243 -0.9984 0.3459 1.8959 1.8959 -0.9507 -0.693 0.6109 0.0062 0.8357 -2.201 -1.5051 1.9209 2.5409 1.9209 -2.6243 -2.6212 2.3678 2.7672 1.9867 0.4093 1.034 0.4188 0.598 1.5589 2.0409 -2.7972 0.5802 5 6 5 6 5 6 5 5 6 7 8 9 12 13 16 26 27 28 1 2 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 707 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800000000000000000000000000000180000000306080000000000060C00000001A00000800000F54A080020200000002008802A8528000000000200000000801000048001012080100004000048000080183C0C0F00F8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthrene-2-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-10,13,17-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,9S,10R,11R,13S,14S,17S)-10,13,17-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S,9S,10R,11R,13S,14S,17S)-11,17-dihydroxy-3-keto-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-2-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H28O4/c1-19-9-12(11-22)16(23)8-13(19)4-5-14-15-6-7-21(3,25)20(15,2)10-17(24)18(14)19/h8-9,11,14-15,17-18,24-25H,4-7,10H2,1-3H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AMVODTGMYSRMNP-GNIMZFFESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.19875937 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H28O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CCC2C1(CC(C3C2CCC4=CC(=O)C(=CC34C)C=O)O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@]1(CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)C(=C[C@]34C)C=O)O)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 2021.05.07 344.19875937 25 7 7 0 0 0 0 0 1 -1