5303 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 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 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 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 27 27 28 28 7 55 12 57 24 61 25 27 29 29 8 9 16 10 17 30 13 14 21 11 15 31 12 20 25 18 22 19 26 32 15 33 34 35 36 19 37 38 18 39 40 41 42 43 44 23 45 46 47 48 49 24 50 51 24 52 53 54 56 27 28 58 59 29 60 1 1 1 1 1 1 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 2 1 1 1 1 7 1 8 9 16 3 1 8 7 10 17 30 3 1 9 7 13 14 21 3 1 10 8 11 15 31 3 1 11 10 12 20 25 3 1 12 2 11 18 22 3 1 13 9 19 26 32 3 1 24 3 22 23 54 3 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 7.9288 5.271 2.5357 3.9686 9.1885 10.9491 7.9288 7.0628 7.9288 6.1968 5.2868 5.2787 8.875 7.0628 6.1968 8.875 7.0789 6.1808 9.4586 4.3599 7.9288 4.3433 3.412 3.4037 4.952 9.1857 8.5993 10.1373 10.139 7.6021 6.7337 9.4875 7.4613 6.6643 5.9847 5.5862 8.624 9.4124 7.2969 7.688 5.7835 6.5818 9.9195 9.9195 4.7681 3.97 8.5488 7.9288 7.3088 3.946 4.7443 3.2075 2.8004 3.4025 8.4658 5.3542 4.7317 8.1393 8.1378 10.6383 2 -1.6474 -3.1958 -2.6997 -0.0307 3.2259 3.5016 -0.6474 -1.1474 0.3526 -0.6474 -1.1542 -2.1958 0.6574 0.8526 0.3526 -0.9521 -2.1889 -2.7166 -0.1474 -0.5901 1.3526 -2.7455 -1.1181 -2.203 -0.2119 1.6079 2.4179 1.9152 2.9152 -1.4532 -0.3374 0.7536 1.3276 1.3276 0.9352 0.245 -1.519 -1.2613 -2.7693 -2.0734 -3.1926 -3.1895 -0.5621 0.2674 -0.1235 -0.1081 1.3526 1.9726 1.3526 -3.2215 -3.2184 -0.5328 -1.2195 -2.823 -1.9574 0.2599 -3.5016 2.8336 2.0038 1.55 -2.3876 3 3 3 3 3 3 3 3 7 8 9 10 11 12 13 24 1 17 21 15 25 2 26 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 777 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371F07838000000000000000000000000000001820000003060C0000000000060C00000001A00000800000F54A08002020800000600880228D2880000000020000000080100004800141600210002500005A00008210388ECFCCF8000000000000000C00006100030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5,14-trihydroxy-13-methyl-17-(5-oxo-2<I>H</I>-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthrene-10-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 13-methyl-3,5,14-tris(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,5,14-trihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H32O6/c1-20-6-3-17-18(4-8-22(27)11-15(25)2-7-21(17,22)13-24)23(20,28)9-5-16(20)14-10-19(26)29-12-14/h10,13,15-18,25,27-28H,2-9,11-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ODJLBQGVINUMMR-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.21988874 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H32O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCC3C(C1(CCC2C4=CC(=O)OC4)O)CCC5(C3(CCC(C5)O)C=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.21988874 29 8 0 8 0 0 0 0 1 -1