16396239 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 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 28 28 29 29 31 32 32 32 8 56 16 60 24 30 26 31 30 31 27 9 10 17 13 14 22 11 18 33 12 15 34 16 21 27 19 24 35 15 36 37 38 39 20 23 19 40 41 20 42 43 44 45 46 47 25 48 49 50 51 52 26 53 54 28 55 26 57 58 59 29 61 30 62 32 63 64 65 1 1 1 1 1 1 1 1 2 2 3 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 1 1 1 8 1 9 10 17 3 1 9 8 13 14 22 1 1 10 8 11 18 33 3 1 11 10 12 15 34 1 1 12 11 21 16 27 2 1 13 9 19 24 35 1 1 16 2 12 20 23 3 1 24 3 13 28 55 3 1 26 4 23 25 59 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 62 63 64 65 9.1251 6.4673 11.3336 3.732 12.1454 2.8718 6.4985 9.1251 9.1251 8.2591 7.3931 6.4831 10.0713 8.2591 7.3931 6.475 10.0713 8.2752 10.655 7.3771 5.5562 9.1251 5.5396 10.382 4.6084 4.6 6.4908 9.7956 10.3848 11.3353 2.868 2 8.7984 8.1292 10.911 8.6576 7.8606 7.181 6.7825 9.8203 10.6087 8.4932 8.8843 11.1158 11.1158 6.9798 7.7781 5.9644 5.1663 9.7451 9.1251 8.5051 5.1423 5.9406 10.8197 9.6621 4.4038 3.9967 4.0648 5.928 9.1756 10.1942 1.6921 1.4619 2.3079 -1.6474 -3.1958 1.9152 -2.6997 3.5016 -1.1964 0.8457 -0.6474 0.3526 -1.1474 -0.6474 -1.1542 0.6574 0.8526 0.3526 -2.1958 -0.9521 -2.1889 -0.1474 -2.7166 -0.5901 1.3526 -2.7455 1.6079 -1.1181 -2.203 -0.1542 2.4179 3.2259 2.9152 -2.1964 -2.693 -1.4532 -0.2224 0.7892 1.3276 1.3276 0.9352 0.245 -1.519 -1.2613 -2.7693 -2.0734 -0.5621 0.2674 -3.1926 -3.1895 -0.1235 -0.1081 1.3526 1.9726 1.3526 -3.2215 -3.2184 1.1687 -1.9574 -0.5328 -1.2195 -1.8899 -3.5016 2.419 3.8159 -2.1549 -3.001 -3.2312 3 5 3 6 5 5 3 3 3 8 9 10 11 12 13 16 24 26 1 22 18 34 27 35 2 28 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 923 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A38000000000000000000000000000001820000003060C0000000000060C00000001E00000800000F54A18002020800000600980420D2080000000020000008080000004800840200210002500005800008218BC0E0FC0F8000000000000000C00006100030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9<I>S</I>,10<I>R</I>,13<I>R</I>,17<I>R</I>)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2<I>H</I>-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9S,10R,13R,17R)-10-cyano-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-2-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [(9S,10R,13R,17R)-10-cyano-5,14-dihydroxy-17-(5-keto-2H-furan-2-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H33NO6/c1-15(27)31-16-5-10-23(14-26)17-6-9-22(2)19(20-3-4-21(28)32-20)8-12-25(22,30)18(17)7-11-24(23,29)13-16/h3-4,16-20,29-30H,5-13H2,1-2H3/t16?,17-,18?,19-,20?,22+,23-,24?,25?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SHENECVDVUHQOP-KXAJBXPLSA-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 2021.05.07 443.23078777 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H33NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5C=CC(=O)O5)C)C#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC1CC[C@@]2([C@H]3CC[C@@]4([C@@H](CCC4(C3CCC2(C1)O)O)C5C=CC(=O)O5)C)C#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 443.23078777 32 9 4 5 0 0 0 0 1 -1