177301 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 9 8 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 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 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 34 34 34 35 35 35 15 16 59 20 61 26 31 66 33 36 72 37 73 36 37 34 70 71 13 16 18 23 14 17 38 15 22 39 20 21 19 26 19 40 41 20 42 43 27 44 45 25 28 29 24 46 47 48 49 50 25 51 52 30 31 53 54 55 56 57 58 32 60 33 62 63 64 33 65 35 36 67 37 68 69 1 1 1 1 1 2 1 1 2 1 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 16 18 23 1 1 13 12 17 14 38 2 1 14 13 15 22 39 1 1 15 1 14 20 21 3 1 16 2 12 19 26 1 1 19 16 17 27 44 1 1 20 3 18 15 45 2 1 21 15 25 28 29 1 1 34 11 35 36 67 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 3.0182 6.0319 2.795 8.0622 7.8566 0 6.4365 2.1064 5.5705 2.9724 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 2.9724 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 4.237 3.4399 4.1675 5.2414 6.9735 1.5695 3.4842 4.9745 4.2182 4.201 6.1904 0.6658 10.1483 10.6483 11.6483 9.1483 9.1483 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 10.1483 10.6483 10.6483 10.1483 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 9.8383 11.1233 11.1233 8.8383 8.8383 10.4583 10.3383 5 6 5 3 6 6 5 5 5 12 13 14 15 16 19 20 21 34 23 38 39 1 2 27 3 28 11 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 937 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3D00000000000000000000000000000180000000306080000000000060C00000001F00100800000F7CE180060208004002008802A0D20802000000200000080881C0004802101A000100004000079000080183CBCCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S)-2-aminobutanedioic acid;(8S,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 2021.10.14 (2S)-2-aminobutanedioic acid;(8S,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 2021.10.14 (2<I>S</I>)-2-aminobutanedioic acid;(8<I>S</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 2021.10.14 (2S)-2-aminobutanedioic acid;(8S,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 2021.10.14 (2S)-2-azanylbutanedioic acid;(8S,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 2021.10.14 (2S)-2-aminosuccinic acid;(8S,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 2021.10.14 InChI=1S/C22H29FO5.C4H7NO4/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;5-2(4(8)9)1-3(6)7/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3;2H,1,5H2,(H,6,7)(H,8,9)/t12-,15+,16+,17+,19+,20+,21?,22+;2-/m10/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GEHRUCRDYAXJIV-CBPSDGDHSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.23740989 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H36FNO9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.C(C(C(=O)O)N)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C.C([C@@H](C(=O)O)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 195 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 525.23740989 37 9 8 1 0 0 0 0 2 9