9919 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 16 11 8 8 8 8 8 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 2 1 5 -1 1 1 1 1 3 4 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 20 20 20 21 22 22 23 23 24 24 4 5 6 7 16 25 9 10 13 26 12 16 18 11 15 27 14 19 28 14 29 30 17 31 32 33 34 20 35 36 17 37 38 39 40 41 21 22 21 42 43 23 24 44 25 45 25 46 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 2 1 1 1 1 1 2 1 2 1 1 1 8 9 13 10 26 2 1 9 8 16 12 18 2 1 10 8 11 15 27 1 1 11 10 19 14 28 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 3.732 2 11.2461 4.5961 2.868 3.2287 4.2354 9.9892 9.9892 9.1232 8.2572 9.1232 10.9354 8.2572 9.1392 10.9354 11.519 9.9892 7.3472 8.2412 7.3391 6.4203 6.4037 5.4724 5.4641 10.0792 9.8626 8.9933 9.5217 8.7247 10.6844 11.4728 8.0451 7.6466 9.3573 9.7484 11.9799 11.9799 10.6092 9.9892 9.3692 7.8439 8.6422 6.4323 6.4061 4.9391 -1.4701 -1.4634 2.3342 -1.9734 -0.9667 -2.3342 -0.606 0.0789 1.0789 -0.4211 0.0789 1.5789 -0.2258 1.0789 -1.4626 1.3836 0.5789 2.0789 -0.4279 -1.9903 -1.4695 0.1362 -2.0192 -0.3918 -1.4768 -0.7663 -0.8404 0.5039 2.0539 2.0539 -0.7927 -0.535 1.6615 0.9713 -2.043 -1.3471 0.1642 0.9936 2.0789 2.6989 2.0789 -2.4663 -2.4632 0.756 -2.6392 -0.0756 6 5 5 6 8 8 8 8 8 8 8 9 10 11 19 19 21 22 23 24 26 18 27 28 21 22 23 24 25 25 0 Compound Canonicalized 5 2007.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 611 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07838204000000000000000000000000001800000003060C0000000000060C10000001A00000000000F048098003206800000008802A052003002000020200008880106088808263280111280300024C01108880788C8F08FA000010000100000C000060000200000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[(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] sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;[(8R,9S,13S,14S)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H22O5S.Na/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;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VUCAHVBMSFIGAI-ZFINNJDLSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.10073922 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21NaO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 372.10073922 25 4 4 0 0 0 0 0 2 -1