70250989 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 15 11 11 9 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 3 1 15 -1 16 -1 1 1 1 1 4 5 5 6 6 7 7 8 8 9 10 11 11 12 13 14 18 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 28 29 30 30 30 31 31 31 32 32 33 33 33 34 34 34 35 35 35 36 37 37 37 38 38 38 39 39 40 40 40 41 41 41 42 43 43 43 44 45 45 45 46 46 46 47 48 48 48 49 49 50 51 51 51 52 52 53 53 54 54 55 55 56 56 57 57 59 59 12 15 16 17 21 22 99 29 101 32 106 36 108 44 50 54 116 57 58 60 19 22 26 37 20 25 61 21 33 62 29 31 27 44 24 32 34 43 28 35 63 27 64 65 29 66 67 45 68 30 40 69 70 36 38 71 42 48 49 39 50 41 72 73 36 74 75 39 76 77 78 79 80 81 47 51 52 82 83 46 84 85 42 86 87 53 88 89 90 54 91 92 93 47 94 95 55 96 97 98 56 100 57 102 103 104 59 105 58 107 109 110 60 111 58 112 113 114 60 115 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 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 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 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 18 19 22 26 37 1 1 19 18 25 20 61 2 1 20 19 21 33 62 1 1 21 4 20 29 31 1 1 22 5 18 27 44 1 1 23 24 32 34 43 1 1 24 23 35 28 63 2 1 27 22 25 45 68 1 1 28 24 30 40 69 1 1 29 6 26 21 70 2 1 30 28 38 36 71 2 1 31 21 42 48 49 1 1 32 7 23 39 50 1 1 36 8 34 30 78 2 1 38 30 47 51 52 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 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 9.785 11.5079 9.607 4.5008 7.5144 4.2775 6.0319 2.795 9.5447 7.0465 9.3391 8.8722 1.4825 0 10.6979 10.1934 9.3767 6.8756 6.8756 6.0096 5.1435 7.8218 5.3931 5.3931 7.8218 6.0096 8.4054 4.5271 5.1435 3.661 4.2335 6.3393 6.0256 4.5271 6.3393 3.661 6.8756 2.751 6.9229 4.5431 5.1276 4.2255 5.3931 8.6318 9.4054 3.6451 2.743 3.8988 3.3067 7.1493 2.7587 1.8242 3.2901 8.529 1.8076 2.3588 8.0622 2.3504 0.8763 0.8679 6.9655 6.7489 5.483 7.5708 8.3592 6.4081 5.611 8.6871 5.2664 5.1435 4.3972 6.2436 6.6348 4.9256 4.1285 6.0883 6.8767 3.661 7.4956 6.8756 6.2556 7.3838 7.3838 4.7612 5.1523 4.7303 5.5286 6.0131 5.3931 4.7731 9.4054 10.0254 9.4054 3.2478 4.046 4.483 3.6912 3.3146 7.9301 3.3186 4.2775 3.3787 2.7635 2.1388 1.8361 6.4476 3.2925 2.795 8.2582 7.9328 1.81 1.8255 7.7146 8.5074 0.343 9.2753 4.379 4.5571 6.1019 11.6242 13.1145 12.3582 4.9745 4.2182 12.341 5.604 14.3304 4.7874 8.8058 0.6658 3.9707 5.2919 3.4662 11.8582 10.8582 10.3582 10.8582 12.1629 3.7182 2.7182 10.5534 12.3582 11.3582 2.2182 11.8582 2.7182 10.3513 4.0229 9.3167 4.2182 2.4134 3.7182 12.8582 2.2113 3.2182 1.1767 8.7889 9.3097 4.7182 12.7493 11.3582 0.6489 1.1697 11.2936 10.9154 4.6093 3.2113 2.7754 8.76 13.744 0.62 10.3875 4.201 9.3025 2.2475 1.1625 10.0129 9.9388 1.8729 9.9865 10.2442 12.8331 12.8331 10.8059 1.7988 12.4782 3.1432 8.7363 9.4322 4.6931 4.6931 1.8465 2.1042 4.3382 12.8582 13.4782 12.8582 2.8034 3.6329 0.5963 1.2922 8.3129 8.316 4.7182 5.3382 4.7182 10.7382 11.3582 11.9782 0.1729 0.176 11.5012 11.8778 11.0861 13.5745 11.5353 12.9782 3.2065 3.8313 3.2161 3.3953 5.4345 8.14 4.8382 14.3017 13.5741 0 10.7036 3.6876 3.7695 2.5636 14.9471 5 6 5 6 6 5 6 6 5 5 6 5 6 5 5 18 19 20 21 22 23 24 27 28 29 30 31 32 36 38 37 61 62 4 5 43 63 45 69 6 71 48 7 8 51 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3D320000000000000000000000000001830000003060C1820000000060C00000001B00000820000F54A080020200000003108842A0520082000000200000080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] phosphate;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxy-1-oxoethyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[2-[(8<I>S</I>,9<I>S</I>,10<I>R</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate;(8<I>S</I>,9<I>R</I>,10<I>S</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,16<I>R</I>,17<I>R</I>)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] phosphate;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] phosphate;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 disodium;[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-3-keto-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] phosphate;(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-glycoloyl-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H29FO5.C21H29O8P.2Na/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19;;/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28);;/q;;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;14-,15-,16-,18+,19-,20-,21-;;/m10../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CHPHGBOJZBAFPI-WLIDWIQUSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 876.32379556 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C43H56FNa2O13P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 876.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.CC12CC(C3C(C1CCC2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=CC34C)O.[Na+].[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C.C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COP(=O)([O-])[O-])O)CCC4=CC(=O)C=C[C@]34C)O.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 242 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 876.32379556 60 15 15 0 0 0 0 0 4 -1