66989177 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 8 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 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 2 3 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 15 15 16 16 16 19 19 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 29 29 29 30 30 31 31 32 32 32 33 33 34 34 36 36 37 37 38 38 39 39 40 40 41 41 41 42 18 29 17 18 26 32 21 35 41 13 14 22 9 12 16 18 10 43 44 11 13 14 17 19 45 46 21 20 17 23 24 25 47 48 49 50 51 52 26 53 28 27 54 55 56 57 58 59 60 61 62 63 27 64 30 31 65 66 67 33 68 34 69 36 70 71 35 72 35 73 37 38 39 74 40 75 42 76 42 77 78 79 80 81 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 12 16 18 3 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 13.1901 10.2976 12.3241 5.4641 8.6512 13.2331 8.0622 11.458 10.592 9.592 9.0084 11.958 9.0084 8.0622 8.6512 10.958 9.3191 12.3241 12.958 7.1962 9.3191 7.1962 7.9834 9.3955 7.9069 6.3301 6.3301 10.2976 14.0561 10.6082 10.9654 4.5981 11.5867 11.9439 12.2546 3.732 2.866 3.732 2 2.866 13.5437 2 10.38 10.4315 11.3754 12.0657 11.495 10.648 10.4211 12.958 13.578 12.958 7.1962 7.1962 8.4448 7.5693 7.5219 9.8096 9.857 8.9815 7.4928 7.4454 8.321 5.7932 14.3661 14.593 13.7461 10.1942 10.7728 4.1996 4.9966 11.7793 12.358 2.866 4.269 1.4631 2.866 12.9544 13.7364 14.1331 1.4631 0.6434 2.1049 2.1434 1.1434 -2.3562 -2.4367 -0.3566 0.6434 0.1434 0.1434 0.9481 -0.2226 -0.6613 0.6434 2.643 1.5094 1.8986 1.1434 -0.2226 1.1434 -1.6119 -0.8566 3.3872 3.3108 1.9751 0.6434 -0.3566 -1.8181 1.1434 -2.7686 -1.0738 0.6434 -2.9748 -1.28 -2.2305 1.1434 0.6434 2.1434 1.1434 2.6434 -3.3872 2.1434 -0.4392 0.7423 -0.4347 -0.8332 1.8194 2.0464 1.1994 -0.8426 -0.2226 0.3974 1.7634 -1.4766 3.8013 3.8487 2.9732 2.8493 3.7249 3.7723 2.4366 1.561 1.5136 -0.6666 0.6065 1.4534 1.6803 -3.2301 -0.4845 0.1684 0.1684 -3.5641 -0.8185 0.0234 2.4534 0.8334 3.2634 -3.5799 -3.9766 -3.1946 2.4534 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 10 10 11 14 20 22 26 28 28 30 31 33 34 36 36 37 38 39 40 13 14 22 16 11 13 14 20 26 27 27 30 31 33 34 35 35 37 38 39 40 42 42 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 930 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000000000001600000003C608000000000005801F400001E00000000000E0CE19E063ECEB30C1C00A803B4F74C0082882037222008D821BE6CD80C267AC4B5BB8639A8E6C019C8E9C79CDFF3FFA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[7-benzyloxy-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]-2-methyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[1-(2,2-dimethyl-1-oxopropyl)-3-[(4-methoxyphenyl)-oxomethyl]-7-phenylmethoxy-2-indolizinyl]methyl]-2-methylbutanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2-yl]methyl]-2-methylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2-yl]methyl]-2-methylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxyphenyl)carbonyl-7-phenylmethoxy-indolizin-2-yl]methyl]-2-methyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(7-benzoxy-3-p-anisoyl-1-pivaloyl-indolizin-2-yl)methyl]-2-methyl-butyric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H39NO6/c1-8-35(5,33(39)41-7)21-27-29(32(38)34(2,3)4)28-20-26(42-22-23-12-10-9-11-13-23)18-19-36(28)30(27)31(37)24-14-16-25(40-6)17-15-24/h9-20H,8,21-22H2,1-7H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SWFOYYWYAIHVDV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.27773796 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H39NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)(CC1=C(N2C=CC(=CC2=C1C(=O)C(C)(C)C)OCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)OC)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)(CC1=C(N2C=CC(=CC2=C1C(=O)C(C)(C)C)OCC3=CC=CC=C3)C(=O)C4=CC=C(C=C4)OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.27773796 42 1 0 1 0 0 0 0 1 -1