5284555 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 16 8 8 8 8 8 7 7 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 2 3 4 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 27 27 27 28 28 29 29 29 30 30 3 4 5 6 17 26 52 28 30 61 27 29 62 10 11 14 31 13 17 19 12 16 32 15 20 33 15 34 35 18 36 37 38 39 21 40 41 18 42 43 44 45 46 22 23 22 47 48 24 25 49 26 50 26 51 28 53 54 57 58 30 55 56 59 60 1 1 2 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 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 14 11 31 2 1 10 9 17 13 19 2 1 11 9 12 16 32 1 1 12 11 20 15 33 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 54 55 56 57 58 59 60 61 62 1.4022 8.9163 2.2663 0.5381 0.8989 1.9056 4.825 4.825 7.6594 7.6594 6.7934 5.9273 6.7934 8.6056 5.9273 6.8094 8.6056 9.1892 7.6594 5.0173 5.9114 5.0093 4.0905 4.0739 3.1426 3.1343 5.6911 5.6911 3.959 3.959 7.7493 7.5328 6.6635 7.1919 6.3948 8.3546 9.143 5.7153 5.3168 7.0275 7.4186 9.6501 9.6501 8.2794 7.6594 7.0394 5.5141 6.3124 4.1024 4.0763 2.6093 0 5.9031 6.3017 3.3484 3.747 5.9031 6.3017 3.3484 3.747 4.825 4.825 1.1692 4.9734 0.6658 1.6725 0.3051 2.0333 7.9951 9.9951 2.7182 3.7182 2.2182 2.7182 4.2182 2.4134 3.7182 1.1767 4.0229 3.2182 4.7182 2.2113 0.6489 1.1697 2.7754 0.62 2.2475 1.1625 9.4951 8.4951 9.4951 8.4951 1.8729 1.7988 3.1432 4.6931 4.6931 1.8465 2.1042 4.3008 3.6105 0.5963 1.2922 2.8034 3.6329 4.7182 5.3382 4.7182 0.1729 0.176 3.3953 0 2.5636 1.3646 10.0777 9.3874 9.3874 10.0777 7.9125 8.6028 8.6028 7.9125 7.3751 10.6151 6 5 5 6 8 8 8 8 8 8 9 10 11 12 20 20 22 23 24 25 31 19 32 33 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 650 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371F07B38004000000000000000000000000001800000003C60C1000000000060C10000001E00100800000F04C19804320682C000808802A05200300200002020000888810E088808663280111290300024D01188880788C8F08FA000010000100000C000060000200000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 piperazine;sulfuric acid [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate;piperazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 piperazine;sulfuric acid [(8R,9S,13S,14S)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H22O5S.C4H10N2/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;1-2-6-4-3-5-1/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);5-6H,1-4H2/t14-,15-,16+,18+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HZEQBCVBILBTEP-ZFINNJDLSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.20319330 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H32N2O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O.C1CNCCN1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 113 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 436.20319330 30 4 4 0 0 0 0 0 2 -1