56841608 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 9 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 17 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 33 34 34 35 35 36 36 37 37 38 38 40 40 40 40 41 41 41 42 42 42 43 44 44 44 45 45 45 46 46 46 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 53 53 54 54 54 55 55 56 56 58 58 39 18 22 74 32 46 43 50 114 52 115 53 116 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97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 7.7331 10.3561 12.0632 16.7703 12.0632 3.403 6.001 5.135 2.5369 5.135 2.5369 12.0632 11.1972 6.001 12.0632 12.7703 12.0632 11.3561 13.7703 11.1972 12.0632 11.1972 14.2703 14.2703 11.1972 12.9292 10.3312 15.2703 15.2703 11.1972 12.9292 15.7703 12.0632 10.3312 9.4651 12.0632 9.4651 8.5991 8.5991 9.4651 8.5991 9.4651 11.1972 8.5991 10.3312 17.2703 10.3312 7.7331 7.7331 4.269 6.8671 5.135 4.269 6.8671 5.135 3.403 6.001 3.403 12.636 13.0076 12.6738 12.2753 10.5866 10.9851 11.1972 13.9603 13.9603 10.6603 13.4662 15.5803 15.5803 10.6603 13.4662 12.0632 10.8681 9.4651 12.2753 12.6738 9.4651 8.0622 10.6603 8.3871 7.9885 9.6772 10.0757 9.2531 8.8546 8.8112 9.2097 10.5432 10.9417 10.1191 9.7206 17.8073 17.5803 16.7334 7.521 7.1225 7.9451 8.3437 4.269 6.655 6.2565 5.135 4.269 7.0791 7.4776 4.923 4.5244 3.403 6.538 3.615 4.0135 2.866 6.001 5.135 2 2.5369 13.0171 7.81 11.5171 7.81 1.1029 -8.8971 -9.3971 -10.8971 -10.3971 -5.8971 -12.3971 7.1029 2.6029 -7.3971 8.5171 7.81 9.5171 7.81 7.81 10.0171 6.1029 11.0171 6.944 8.676 5.6029 5.6029 11.5171 6.944 8.676 4.6029 4.6029 7.81 4.1029 12.5171 11.0171 3.1029 13.0171 11.5171 12.5171 -1.3971 -1.8971 -0.3971 1.6029 -2.8971 0.1029 8.676 1.1029 -3.3971 -4.3971 -9.3971 -4.8971 -8.8971 -10.3971 -5.8971 -7.8971 -10.8971 -6.3971 -11.8971 8.7544 7.2372 9.4094 10.0997 10.1248 9.4345 11.6371 6.407 9.213 5.9129 5.9129 6.407 9.213 4.2929 4.2929 12.1371 12.8271 10.3971 2.5203 3.2106 13.6371 11.2071 2.9129 -1.3145 -2.0048 -1.9797 -1.2894 0.1855 -0.5048 -3.4797 -2.7894 -0.4797 0.2106 1.6855 0.9952 8.366 9.213 8.986 -2.8145 -3.5048 -4.9797 -4.2894 -8.7771 -4.3145 -5.0048 -9.5171 -11.0171 -6.4797 -5.7894 -7.3145 -8.0048 -10.2771 -7.7071 -12.4797 -11.7894 -9.2071 -10.0171 -11.5171 -10.7071 -13.0171 6 5 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 15 16 19 19 21 21 22 23 24 25 26 27 27 28 29 30 31 34 35 37 38 50 52 53 56 17 19 23 24 25 26 3 28 29 30 31 34 35 32 32 33 33 37 38 39 39 6 7 8 9 0 Compound Canonicalized 5 2021.05.07 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 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3D000000000000000000000000005800000000003060C0000000000000015000001F00100800000D3CE1980E32C683C006008802255250008208002122000888810E6C880F363AC4B19B84702867D611D9F807F8FCE7CE28000000000000005000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-2-(4-methoxyphenyl)-4-oxo-azetidin-1-yl]phenyl]methyl]-N'-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxo-1-azetidinyl]phenyl]methyl]-N'-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[[4-[(2<I>S</I>,3<I>R</I>)-3-[(3<I>S</I>)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-<I>N</I>&apos;-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>S</I>)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-(4-methoxyphenyl)-4-oxoazetidin-1-yl]phenyl]methyl]-N'-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-oxidanyl-propyl]-2-(4-methoxyphenyl)-4-oxidanylidene-azetidin-1-yl]phenyl]methyl]-N'-[(2R,3S,4R,5S)-2,3,4,5,6-pentakis(oxidanyl)hexyl]dodecanediamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxy-propyl]-2-keto-4-(4-methoxyphenyl)azetidin-1-yl]benzyl]-N'-[(2R,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanediamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C44H60FN3O10/c1-58-34-22-16-31(17-23-34)41-35(24-25-36(50)30-14-18-32(45)19-15-30)44(57)48(41)33-20-12-29(13-21-33)26-46-39(53)10-8-6-4-2-3-5-7-9-11-40(54)47-27-37(51)42(55)43(56)38(52)28-49/h12-23,35-38,41-43,49-52,55-56H,2-11,24-28H2,1H3,(H,46,53)(H,47,54)/t35-,36+,37-,38+,41-,42+,43-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JGNXLPQJHVVQHB-HTPRZXQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 809.42627328 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H60FN3O10 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 810.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)C2C(C(=O)N2C3=CC=C(C=C3)CNC(=O)CCCCCCCCCCC(=O)NCC(C(C(C(CO)O)O)O)O)CCC(C4=CC=C(C=C4)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)CNC(=O)CCCCCCCCCCC(=O)NC[C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)CC[C@@H](C4=CC=C(C=C4)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 209 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 809.42627328 58 7 7 0 0 0 0 0 1 -1