44201729 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 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 18 18 19 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 34 35 35 36 36 37 37 39 40 40 41 41 42 38 15 21 16 20 21 31 78 16 17 58 20 24 25 11 12 16 43 13 14 21 44 18 45 46 20 47 48 19 49 50 22 51 52 17 23 53 54 55 19 56 57 27 28 29 30 26 59 60 31 61 62 36 37 32 63 33 64 34 65 35 66 67 68 38 69 38 70 39 71 39 72 40 73 41 74 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 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 9 11 16 12 43 2 1 10 13 14 21 44 1 1 15 2 23 17 53 2 1 18 11 56 19 13 57 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 3.8181 7.0429 9.1947 3.3698 9.3061 5.8181 10.1022 7.4912 5.0429 7.641 8.3708 5.9089 5.1734 4.3181 6.7841 5.3181 7.641 6.7749 9.2226 4.077 4.3801 3.8181 10.9539 10.13 11.8335 4.5106 3.4562 4.3181 2.8181 9.2782 3.7172 2.6628 3.8181 2.3181 12.6853 11.8614 2.7934 2.8181 13.5649 12.741 13.5928 8.0457 5.599 8.1449 7.0226 7.9856 8.7824 5.5104 6.3074 5.7647 5.4597 4.6281 5.9008 5.2105 8.1779 6.7749 5.4407 11.3391 10.5423 10.3582 10.7373 5.0834 3.3752 4.9381 2.5081 9.05 8.6709 3.7982 2.09 4.1281 1.6981 12.6681 11.3333 2.5081 14.093 12.7582 9.8514 14.1381 4.5903 -0.061 -3.0178 -0.2969 1.6121 -4.2953 -1.793 -1.7722 -1.3447 1.1638 -0.3362 -1.8204 0.6638 2.1552 -0.927 -2.0518 -0.927 0.6638 1.1638 -1.2965 0.905 2.764 -1.793 -1.2483 -2.7718 -1.724 3.7554 2.3813 -2.659 -1.793 -3.2957 4.3642 2.9901 -3.5251 -2.659 -1.2001 -2.7236 3.9815 -3.5251 -1.6758 -3.1993 -2.6754 -1.0674 1.438 -0.6974 -0.2905 -2.3063 -2.2841 0.1888 0.1888 1.9688 2.7052 -1.4639 -0.7149 -0.3164 0.9738 1.7838 -2.2849 -0.7624 -0.7846 -3.3483 -2.6472 3.9927 1.7666 -2.659 -1.2561 -2.7192 -3.4204 4.9789 2.7528 -4.062 -2.659 -0.5803 -3.0484 -4.062 -1.3509 -3.8191 -4.5903 -2.9703 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 15 22 22 23 23 26 26 27 28 29 30 32 33 34 35 36 37 40 41 12 14 23 27 28 29 30 36 37 32 33 34 35 38 38 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 00000371F07F39000000000000000000000000000000000000003060C0000000000000015000001F00100800000D14E1980E300883C00600880221D21800820000200000088881080C880A363280B11987300864D60198A8079DC8E08E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[(2S,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2-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-[(2S,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2-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-[(2<I>S</I>,6<I>R</I>,8<I>Z</I>,11<I>S</I>)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2-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-[(2S,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-dioxo-2-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-[(2S,6R,8Z,11S)-11-[(4-fluorophenyl)methyl]-5,12-bis(oxidanylidene)-2-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-[(2S,6R,8Z,11S)-11-(4-fluorobenzyl)-5,12-diketo-2-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)24-26-9-3-1-4-10-26)33(40)36-23-31(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 PNELVWKIINCXOE-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)NCC(OC(=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)NC[C@@H](OC(=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