44201869 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 9 8 8 8 8 8 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 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 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 17 18 18 18 19 19 19 21 21 22 24 24 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 40 40 41 41 42 42 43 43 44 39 16 20 15 20 23 33 84 11 15 60 23 26 27 13 14 15 45 12 18 20 46 16 17 47 19 48 49 21 50 51 23 52 53 54 55 24 56 57 25 58 59 22 61 62 22 63 64 28 29 30 31 32 65 66 33 67 68 34 69 35 70 36 71 37 72 40 41 73 74 38 75 38 76 39 77 39 78 79 42 80 43 81 44 82 44 83 85 1 1 1 2 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 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 9 13 15 14 45 2 1 10 12 18 20 46 1 1 11 7 17 16 47 2 1 21 13 63 22 64 19 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 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 2 6.2426 9.9904 7.4674 11.2939 12.3344 8.4157 12.5203 9.8816 5.7944 7.9157 6.0532 9.5173 10.8479 9.3816 6.9498 8.5244 4.8284 6.9192 6.5015 8.6512 7.7852 11.554 8.1418 4.1213 13.2265 12.7804 8.7505 7.1503 4.3801 3.1554 14.1927 12.0743 8.3678 6.7676 3.673 2.4483 7.3764 2.7071 14.4528 14.8989 15.4191 15.8652 16.1253 10.3066 5.356 8.5344 5.4332 5.8927 9.6659 10.1368 11.3562 10.5866 7.2118 6.4419 8.9433 9.0473 5.0904 4.3206 8.0382 6.5207 7.3177 8.6512 7.7852 12.7181 13.4877 13.342 13.1367 9.3652 6.7729 4.979 2.9949 11.5127 11.718 8.7453 6.1529 3.8335 1.8494 7.1391 14.015 14.7376 15.5804 16.303 12.9335 16.7244 -4.128 0.1147 0.2315 -1.1101 -2.844 1.0183 -0.3031 -1.6209 -1.4279 -1.5583 0.563 -2.5243 -2.5243 -1.1704 -0.5619 0.8218 1.3563 -1.2995 -3.0243 -0.8512 -3.0243 -2.5243 -1.8784 2.2802 -2.0066 -2.329 -0.6553 3.0736 2.4107 -2.9726 -1.7478 -2.0714 0.0527 3.9974 3.3346 -3.6797 -2.4549 4.128 -3.4208 -1.1059 -2.7795 -0.8484 -2.522 -1.5564 -1.8793 -1.9968 0.5224 -2.5243 -3.1232 -3.1262 -2.5487 -0.8154 -0.6081 1.3837 1.1774 0.8992 1.6894 -0.7376 -0.9439 -0.7949 -3.4992 -3.4992 -3.6443 -1.9043 -2.6839 -2.8912 -0.9181 -0.1479 2.9926 1.9188 -3.133 -1.149 0.3155 -0.4547 4.4893 3.4155 -4.2786 -2.2945 4.7008 -0.6669 -3.3782 -0.2497 -2.961 1.178 -1.3968 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 24 24 25 25 28 29 30 31 32 32 34 35 36 37 40 41 42 43 14 18 17 28 29 30 31 34 35 36 37 40 41 38 38 39 39 42 43 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 908 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F39000000000000000000000000000000000000003060C0000000000000015000001F00100800000D28E1980E300883C00600880221D218008200002000000888810804880A30328091118720086496009888079DC8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[(3S,6R,8E,12S)-3-benzyl-12-[(4-fluorophenyl)methyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3S,6R,8E,12S)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-3-(phenylmethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-benzyl-2-[(3<I>S</I>,6<I>R</I>,8<I>E</I>,12<I>S</I>)-3-benzyl-12-[(4-fluorophenyl)methyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-<I>N</I>-(2-hydroxyethyl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[(3S,6R,8E,12S)-3-benzyl-12-[(4-fluorophenyl)methyl]-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3S,6R,8E,12S)-12-[(4-fluorophenyl)methyl]-5,13-bis(oxidanylidene)-3-(phenylmethyl)-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[(3S,6R,8E,12S)-3-benzyl-12-(4-fluorobenzyl)-5,13-diketo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H41FN2O5/c37-32-18-16-28(17-19-32)22-31-15-9-3-8-14-30(24-34(41)39(20-21-40)25-29-12-6-2-7-13-29)35(42)38-33(26-44-36(31)43)23-27-10-4-1-5-11-27/h1-8,10-13,16-19,30-31,33,40H,9,14-15,20-26H2,(H,38,42)/b8-3+/t30-,31+,33+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MAHGACPOILQTGQ-CZGDOJROSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.29995057 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H41FN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(C(=O)OCC(NC(=O)C(CC=C1)CC(=O)N(CCO)CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=C(C=C4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C\1C[C@H](C(=O)OC[C@@H](NC(=O)[C@H](C/C=C1)CC(=O)N(CCO)CC2=CC=CC=C2)CC3=CC=CC=C3)CC4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.29995057 44 3 3 0 1 1 0 0 1 -1