9568628 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 7 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 21 21 21 22 22 24 8 48 3 53 23 5 8 9 15 6 10 25 7 14 26 11 12 27 13 20 11 28 29 13 30 31 32 33 17 18 34 35 36 16 37 38 19 39 40 17 41 42 22 21 43 44 45 46 47 24 23 49 50 23 51 52 1 1 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 2 1 1 1 1 1 1 3 1 1 1 1 1 1 4 5 8 9 15 1 1 5 4 10 6 25 2 1 6 5 7 14 26 1 1 7 6 12 11 27 2 1 8 1 13 4 20 2 1 12 7 18 17 34 2 1 3 -1 2 23 22 21 2 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 9.4342 2.5381 3.4022 8.7953 8.7953 7.9293 7.0632 9.7415 7.9293 9.7415 7.0632 6.1532 10.3251 7.9453 8.7953 7.0473 6.1452 5.2264 7.9293 10.5516 4.2785 5.2098 4.2702 11.3616 8.8852 8.6686 7.7994 8.3278 7.5308 9.4905 10.2789 6.8512 6.4527 6.1696 10.786 10.786 8.1634 8.5545 9.4059 9.0074 6.65 7.4483 5.6346 4.8365 8.2393 7.3923 7.6193 9.8498 4.074 3.6669 5.2122 11.8638 2 1.8849 -1.9204 -2.4238 0.6286 -0.3714 -0.8714 -0.3714 0.9333 1.1286 -0.6762 0.6286 -0.8783 0.1286 -1.913 1.6286 -2.4407 -1.9199 -0.3142 2.1286 1.5197 -0.8422 -2.4696 -1.9271 2.1061 -1.2167 -1.2908 0.0536 1.6035 1.6035 -1.2431 -0.9854 1.2112 0.5209 -0.0284 -0.2862 0.5433 -2.4934 -1.7974 1.5209 2.2112 -2.9167 -2.9136 0.1524 0.1678 2.6655 2.4386 1.5916 2.3449 -0.2569 -0.9435 -3.0896 2.4696 -2.2284 5 6 5 6 5 5 4 5 6 7 8 12 15 25 26 27 1 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 642 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000180000000306080000000000060C00000001E00040800000F4C818000020000100200E01B2062000800000020000000080030001800000200010000400004800008000380C0F00F8000000000000000800004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one oxime IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one oxime IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>E</I>,8<I>R</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one oxime InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H29NO2/c1-3-20-11-9-17-16-8-6-15(22-24)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23-24H,3,5-12H2,1H3/b22-15+/t16-,17+,18+,19-,20-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ISHXLNHNDMZNMC-VTKCIJPMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.219829168 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H29NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=NO)CCC34 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C/C(=N/O)/CC[C@H]34 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 327.219829168 24 6 6 0 1 1 0 0 1 -1