9577221 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 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 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 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 25 26 26 27 27 29 29 29 30 30 31 31 32 33 8 23 17 29 28 5 68 33 7 8 10 15 9 11 34 12 17 14 16 35 13 36 37 12 38 39 40 41 14 20 42 18 43 44 45 19 46 47 48 49 21 22 21 50 51 26 27 24 25 52 53 54 55 56 28 57 28 58 59 30 60 31 61 62 63 64 32 65 32 66 33 67 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 6 7 8 10 15 1 1 7 6 11 9 34 2 1 8 1 12 6 17 2 1 9 7 14 16 35 1 1 13 10 14 20 42 1 1 5 -1 4 33 32 67 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 8.701 10.7313 2.6691 2 2.866 8.0622 8.0622 9.0084 7.1962 7.1962 9.0084 9.592 6.3301 6.3301 8.0622 7.2122 9.8184 5.4201 6.3142 5.4641 5.4121 4.4933 9.3714 4.4767 3.5454 5.4641 4.5981 3.537 11.5413 4.5981 3.732 3.732 2.866 8.1521 7.9355 7.5947 6.7976 8.7574 9.5458 10.0529 10.0529 6.3301 8.6822 8.0622 7.4422 7.4302 7.8214 10.166 9.3732 5.9169 6.7151 4.9015 4.1034 9.8315 9.7871 8.9114 4.4791 3.3408 2.9338 6.001 4.5981 11.9049 12.0435 11.1777 4.5981 3.1951 2.3291 2 0.7454 -0.0281 -3.5632 2.9891 2.4891 -0.5109 -1.5109 -0.2062 -2.0109 -0.0109 -1.8156 -1.0109 -0.5109 -1.5109 0.4891 -3.0524 0.3802 -2.0178 -3.5802 -0.0109 -3.0594 -1.4537 1.4874 -3.6091 -1.9816 0.9891 -0.5109 -3.0666 0.5583 1.4891 -0.0109 0.9891 1.4891 -2.3561 -2.4302 0.464 0.464 -2.3826 -2.1249 -1.4256 -0.5962 0.1091 0.4891 1.1091 0.4891 -3.6328 -2.9369 0.8936 0.8117 -4.0562 -4.0531 -0.987 -0.9716 1.0717 1.9474 1.903 -4.2291 -1.3963 -2.083 1.2991 -1.1309 0.056 0.9218 1.0605 2.1091 -0.3209 1.1791 3.6091 5 6 5 5 5 8 8 8 8 8 8 6 7 8 9 13 20 20 26 27 30 31 15 34 1 35 20 26 27 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 867 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3800000000000000000000000000000180000000306081000000000060810000001E00040800000F44E19806320080100400A802B07300000200002000000888012000D80920B28011108020002480000A890788C8F08FC000000000000000800004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-4-[(8S,11R,13S,14S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzaldehyde oxime IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-4-[(8S,11R,13S,14S,17S)-17-methoxy-17-(methoxymethyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzaldehyde oxime IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8<I>S</I>,11<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-11-[4-[(<I>E</I>)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8S,11R,13S,14S,17S)-11-[4-[(E)-hydroxyiminomethyl]phenyl]-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1E)-4-[(8S,11R,13S,14S,17S)-3-keto-17-methoxy-17-(methoxymethyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]benzaldoxime InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GJMNAFGEUJBOCE-MEQIQULJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.25660860 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H35NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CC(C3=C4CCC(=O)C=C4CCC3C1CCC2(COC)OC)C5=CC=C(C=C5)C=NO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12C[C@@H](C3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(COC)OC)C5=CC=C(C=C5)/C=N/O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 68.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 449.25660860 33 5 5 0 1 1 0 0 1 -1