44201891 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 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 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 11 11 11 12 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 20 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 35 36 36 37 37 38 38 40 40 41 41 42 39 17 21 14 19 21 29 78 13 14 54 19 24 25 10 11 14 43 18 44 45 19 46 47 15 16 21 48 17 22 49 20 50 51 23 52 53 55 56 20 57 58 26 27 30 31 28 59 60 29 61 62 32 63 33 64 37 38 65 66 35 67 36 68 34 69 34 70 71 39 72 39 73 40 74 41 75 42 76 42 77 79 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 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 14 11 43 2 1 12 15 16 21 48 1 1 13 7 22 17 49 2 1 18 10 57 20 15 58 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 74 75 76 77 78 79 2 6.7412 7.9824 11.0244 5.2497 11.9065 8.1895 12.1999 9.5555 9.198 10.5105 6.5 7.1895 8.6895 7.4659 6 6.4824 9.198 11.2449 8.332 6.2412 6.8068 5 12.9343 12.4204 7.4156 5.8153 13.8893 11.686 4.5 4.5 7.0329 5.4327 6.0414 3.5 3.5 14.6237 14.1098 3 15.5787 15.0648 15.7992 9.6243 8.6257 9.8065 10.2265 11.0039 5.8853 7.5339 7.1559 7.9043 6.5826 5.8923 8.4995 5.9204 6.1267 9.7349 8.332 13.2183 12.4408 12.7557 12.9922 8.0302 5.4379 11.3507 11.1142 4.81 4.81 7.4103 4.818 5.8042 3.19 3.19 14.487 13.6545 16.034 15.2015 12.4986 16.3913 3.1383 0.4403 0.3404 1.4907 1.1758 -2.4108 -1.2327 0.2186 0.1333 1.0135 -0.1634 2.2723 -1.2327 -0.3667 2.0135 3.1383 -0.5256 2.0135 0.5153 2.5135 1.3064 -2.1566 3.1383 0.8973 -0.7568 -2.9499 -2.2871 0.6006 -1.4354 4.0043 2.2723 -3.8738 -3.211 -4.0043 4.0043 2.2723 1.2793 -0.3748 3.1383 0.9826 -0.6715 0.0072 -0.4828 1.252 1.1323 -0.7145 -0.5387 2.1914 -1.7482 1.4765 1.5751 3.3504 3.7489 -1.7696 -0.2636 -1.0335 2.3235 3.1335 1.4484 1.2727 -1.2783 -0.5171 -2.869 -1.7952 -0.9139 -1.6751 4.5413 1.7354 -4.3657 -3.2919 -4.5771 4.5413 1.7354 1.884 -0.7956 1.4034 -1.2762 -2.5948 -0.1768 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 12 13 22 22 23 23 26 27 28 28 30 31 32 33 35 36 37 38 40 41 11 16 22 26 27 30 31 32 33 37 38 35 36 34 34 39 39 40 41 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 877 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F39000000000000000000000000000000000000003060C0000000000000015000001F00100800000D28E1980E300883C00600880221D218008200002000000888810804880A303280911187200864D6019888079DC8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[(3S,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-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,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-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>Z</I>,11<I>S</I>)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-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,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-3-phenyl-1-oxa-4-azacyclododec-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,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-bis(oxidanylidene)-3-phenyl-1-oxa-4-azacyclododec-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,8Z,11S)-11-(4-fluorobenzyl)-5,12-diketo-3-phenyl-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H37FN2O5/c35-30-17-15-25(16-18-30)21-29-14-8-7-13-28(22-32(39)37(19-20-38)23-26-9-3-1-4-10-26)33(40)36-31(24-42-34(29)41)27-11-5-2-6-12-27/h1-12,15-18,28-29,31,38H,13-14,19-24H2,(H,36,40)/b8-7-/t28-,29+,31-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HAELHCQHHHCRMH-OJEINSPVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.26865045 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H37FN2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CCC(C(=O)NC(COC(=O)C1CC2=CC=C(C=C2)F)C3=CC=CC=C3)CC(=O)N(CCO)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1/C=C\C[C@@H](C(=O)N[C@H](COC(=O)[C@@H]1CC2=CC=C(C=C2)F)C3=CC=CC=C3)CC(=O)N(CCO)CC4=CC=CC=C4 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 2021.05.07 572.26865045 42 3 3 0 1 1 0 0 1 -1