69050565 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 9 8 8 8 8 8 8 8 8 8 8 7 7 7 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 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 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 31 31 31 32 32 32 33 33 34 34 35 35 36 36 38 38 38 39 39 40 40 41 42 42 44 19 20 67 24 69 30 35 74 37 40 41 38 81 39 82 42 84 43 41 43 44 44 45 43 45 45 85 86 17 20 22 27 18 21 46 19 26 47 24 25 23 30 23 48 49 24 50 51 31 52 53 29 32 33 28 54 55 56 57 58 29 59 60 34 35 61 62 63 64 65 66 36 68 37 70 71 72 37 73 39 40 75 41 76 42 77 78 79 80 83 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 17 20 22 27 1 1 17 16 21 18 46 2 1 18 17 19 26 47 1 1 19 1 18 24 25 1 1 20 2 16 23 30 1 1 23 20 21 31 52 1 1 24 3 22 19 53 2 1 25 19 29 32 33 1 1 38 8 39 40 75 1 1 39 9 41 38 76 2 1 40 7 38 42 77 1 1 41 7 12 39 78 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 3.0182 6.0319 2.795 8.0622 7.8566 0 3.5754 5.4722 6.1445 2.3021 2.6524 4.3844 5.2504 3.5184 4.3844 5.3931 5.3931 4.5271 3.661 6.3393 6.3393 4.5271 6.9229 3.661 2.751 4.5431 5.3931 3.6451 2.743 7.1493 7.9229 2.4163 1.8242 1.8076 7.0465 0.8763 0.8679 4.8844 5.1934 3.8844 4.3844 3.2966 3.5184 5.2504 4.3844 5.483 5.2664 6.0883 6.8767 4.9256 4.1285 7.2046 3.661 4.7612 5.1523 6.0131 5.3931 4.7731 3.2478 4.046 7.9229 8.5429 7.9229 3.0005 2.2087 1.832 6.4476 1.8361 2.795 1.81 6.7757 6.4502 0.343 7.7928 4.6029 5.6318 3.272 3.832 3.8539 3.1257 5.22 6.6052 5.7874 1.9377 4.9214 3.8475 3.4842 4.9745 4.2182 4.201 6.1904 0.6658 13.7297 15.4898 13.4207 15.3853 12.142 12.142 10.642 10.642 9.142 3.7182 2.7182 2.2182 2.7182 4.0229 2.4134 4.2182 3.2182 3.7182 2.2113 1.1767 4.7182 0.6489 1.1697 4.6093 3.2182 3.1536 2.7754 0.62 5.604 2.2475 1.1625 14.6808 13.7297 14.6808 13.142 15.4898 11.642 11.642 10.142 1.8729 1.7988 1.8465 2.1042 4.6931 4.6931 2.6659 4.3382 0.5963 1.2922 4.7182 5.3382 4.7182 0.1729 0.176 2.5982 3.2182 3.8382 3.3612 3.7378 2.9461 5.4345 3.3953 4.8382 0 6.1617 5.4341 2.5636 6.8071 15.2332 14.1681 14.5838 12.8605 15.7616 16.0858 16.0562 13.8356 11.952 15.8869 8.832 8.832 8 8 8 8 8 8 5 6 5 6 6 6 5 5 5 5 6 6 12 12 13 13 14 14 16 17 18 19 20 23 24 25 38 39 40 41 43 44 44 45 43 45 27 46 47 1 2 31 3 32 8 9 42 12 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1190 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BBD000000000000000000000000000001A2000000306081000000000060C00000001F00100800000F54E18006030003400600A802A05334020000012000000908014800488310120089000E40000786021B0183F8FCF2CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one;(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 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one;(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 4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;(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 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;(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 4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one;(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 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;(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.C8H12N4O5/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;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;2-6,13-15H,1H2,(H2,9,11,16)/t12-,15+,16+,17+,19+,20+,21+,22+;3-,4-,5-,6-/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HOFZLBVIIHYMHX-VGWAWKBGSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 636.28067168 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H41FN4O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 636.7 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.C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N 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.C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 236 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 636.28067168 45 12 12 0 0 0 0 0 2 -1