71219384 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 9 9 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 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 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 23 24 24 25 25 26 27 28 29 29 30 31 26 28 9 20 10 51 15 23 16 54 30 58 13 18 48 10 11 14 13 32 12 33 34 17 35 36 37 38 39 40 41 16 19 42 18 43 20 24 44 45 21 46 47 25 22 49 50 23 28 29 26 52 27 53 27 55 30 31 56 31 57 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 2 1 2 1 1 1 2 2 1 1 1 9 3 10 11 14 1 1 10 4 13 9 32 2 1 15 5 19 16 42 2 1 16 6 18 15 43 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 47 48 49 50 51 52 53 54 55 56 57 58 15.1755 4.3198 13.1304 11.2644 6.0682 7.8003 2.5381 9.5323 12.1304 11.2644 11.6304 12.1304 10.3984 12.1304 6.9343 7.8003 13.1304 8.6663 6.9343 13.6304 6.0682 5.2022 5.2022 13.6373 14.6719 14.6789 15.1997 4.3083 4.3083 3.4022 3.4022 10.7275 11.1555 11.1555 12.2381 11.5478 10.7969 9.9998 11.5104 12.1304 12.7504 6.9343 8.3372 9.0649 8.2678 7.5449 7.1463 9.5323 6.4668 5.6697 11.8013 13.3211 14.9757 8.3372 15.8197 4.3154 2.8665 2 2.664 1.6806 -0.854 -2.354 -1.354 -2.354 0.6701 -1.354 -0.854 -1.354 0.012 0.878 -0.854 -1.854 -0.854 -1.354 0.878 -0.854 0.146 0.012 0.646 0.146 -0.854 1.788 -0.004 1.7961 0.894 0.6806 -1.3887 0.1668 -0.8748 -1.664 0.4105 -0.3865 1.4886 1.0901 -0.3791 -0.3791 -1.854 -2.474 -1.854 -1.704 -1.664 -0.3791 -0.3791 0.0383 0.7286 -1.974 1.1209 1.1209 -2.664 2.3213 -0.5445 -2.664 0.8916 -2.0086 -1.1869 0.3622 6 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 15 16 17 17 20 22 22 23 24 25 26 28 29 30 14 4 42 6 20 24 25 23 28 29 26 27 27 30 31 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07A3980000000000000000000000000000000000000346881000000000000914000001F00100800000C54E1980E320682C006008002204200000208002020000888800E08880F362286B11A867820A6D0119BB807D0C0F00E01000100000800000200020000100000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-5-fluoro-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoro-2-methyl-chroman-2-yl]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]chroman-6-ol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-5-fluoro-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-1-benzopyran-6-ol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-5-fluoro-2-[(1<I>S</I>)-2-[[(2<I>S</I>)-2-[(2<I>R</I>)-6-fluoro-2-methyl-3,4-dihydrochromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2<I>H</I>-chromen-6-ol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-5-fluoro-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoro-2-methyl-3,4-dihydrochromen-2-yl]-2-hydroxyethyl]amino]-1-hydroxyethyl]-3,4-dihydro-2H-chromen-6-ol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-5-fluoranyl-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoranyl-2-methyl-3,4-dihydrochromen-2-yl]-2-oxidanyl-ethyl]amino]-1-oxidanyl-ethyl]-3,4-dihydro-2H-chromen-6-ol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-5-fluoro-2-[(1S)-2-[[(2S)-2-[(2R)-6-fluoro-2-methyl-chroman-2-yl]-2-hydroxy-ethyl]amino]-1-hydroxy-ethyl]chroman-6-ol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H27F2NO5/c1-23(9-8-13-10-14(24)2-5-18(13)31-23)21(29)12-26-11-17(28)20-6-3-15-19(30-20)7-4-16(27)22(15)25/h2,4-5,7,10,17,20-21,26-29H,3,6,8-9,11-12H2,1H3/t17-,20-,21-,23+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 OVFKONYVYYNIDO-RBPBXQJFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.18572929 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H27F2NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(CCC2=C(O1)C=CC(=C2)F)C(CNCC(C3CCC4=C(O3)C=CC(=C4F)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@]1(CCC2=C(O1)C=CC(=C2)F)[C@H](CNC[C@@H]([C@@H]3CCC4=C(O3)C=CC(=C4F)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.18572929 31 4 4 0 0 0 0 0 1 -1