68745800 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 9 8 8 8 8 8 8 8 8 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 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 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 33 33 33 34 34 35 35 35 36 36 36 37 37 38 38 38 39 39 39 40 40 40 41 41 42 42 43 44 44 14 15 67 19 69 25 30 74 32 34 90 43 94 45 95 33 36 79 12 15 17 22 13 16 46 14 21 47 19 20 18 25 18 48 49 19 50 51 26 52 53 24 27 28 23 54 55 56 57 58 24 59 60 29 30 61 62 63 64 65 66 31 68 32 70 71 72 32 73 34 35 75 37 76 38 77 78 39 40 80 41 42 81 82 83 84 85 86 87 88 89 43 91 44 92 45 45 93 1 1 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 11 12 15 17 22 1 1 12 11 16 13 46 2 1 13 12 14 21 47 1 1 14 1 13 19 20 1 1 15 2 11 18 25 1 1 18 15 16 26 52 1 1 19 3 17 14 53 2 1 20 14 24 27 28 1 1 33 10 34 35 75 3 1 34 7 33 37 76 3 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 3.0182 6.0319 2.795 8.0622 7.8566 0 2.9724 2.1064 3.8384 4.7045 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 4.7045 3.8384 5.5705 5.5705 3.8384 6.4365 5.5705 6.4365 2.9724 4.7045 2.9724 4.7045 3.8384 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 5.2414 3.3015 5.172 5.969 4.1675 5.0336 6.7465 6.9735 6.1265 6.1905 5.5705 4.9505 6.1265 6.9735 6.7465 2.9724 2.4355 5.2414 5.2414 1.5695 4.3754 3.4842 4.9745 4.2182 4.201 6.1904 0.6658 13.6425 10.1425 9.1425 14.6425 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 13.6425 13.1425 13.1425 15.1425 12.1425 13.6425 16.1425 14.6425 11.6425 11.6425 10.6425 10.6425 10.1425 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 13.9525 12.8325 12.6675 12.6675 14.9525 15.4525 13.1055 13.9525 14.1794 16.1425 16.7625 16.1425 14.1055 14.3325 15.1794 14.2625 11.9525 11.9525 10.3325 10.4525 8.8325 5 6 5 6 6 6 5 5 3 3 8 8 8 8 8 8 11 12 13 14 15 18 19 20 33 34 37 37 41 42 43 44 22 46 47 1 2 26 3 27 35 7 41 42 43 44 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E3D000000000000000000000000000001800000003060C1000000000060C10000001F00100800000F7CE19806320682C002008802A05200020200002020000888814E88C80B363282911384700125D011999987D8FCF7CFA000010000004000C00006000030800180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;4-[1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;4-[1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;4-[1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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;4-[1-hydroxy-2-(isopropylamino)butyl]pyrocatechol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H29FO5.C13H21NO3/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;1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;5-8,10,13-17H,4H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LVMPOUXHKXYYJI-WKSAPEMMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.35204572 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H50FNO8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 168 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 631.35204572 45 10 8 2 0 0 0 0 2 -1