66989230 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 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 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 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 12 13 14 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 26 27 27 27 28 28 29 29 30 30 31 31 31 32 32 32 33 33 34 34 36 36 36 37 37 38 38 39 39 40 40 41 41 42 43 43 43 15 23 31 25 32 23 24 35 43 13 14 22 9 10 13 11 44 45 14 15 16 23 46 15 19 20 21 24 17 18 47 48 25 49 27 50 51 52 53 54 55 56 57 58 59 60 26 61 28 26 62 63 64 65 29 30 33 66 34 67 36 68 69 37 70 71 35 72 35 73 74 75 76 38 39 40 77 41 78 42 79 42 80 81 82 83 84 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 11 9 16 23 46 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 82 83 84 10.2976 13.0638 5.4641 12.4714 8.6512 13.2331 8.0622 9.592 10.592 9.0084 11.3581 8.6512 9.0084 8.0622 9.3191 11.1844 7.1962 11.9504 7.9834 9.3955 7.9069 7.1962 12.2977 9.3191 6.3301 6.3301 11.7768 10.2976 10.6082 10.9654 14.0035 4.5981 11.5867 11.9439 12.2546 14.7695 3.732 2.866 3.732 2 2.866 2 13.5437 10.4142 11.11 10.7754 10.8744 10.6018 7.1962 12.2604 12.5331 8.4448 7.5693 7.5219 9.8096 9.857 8.9815 7.4928 7.4454 8.321 7.1962 5.7932 12.3874 11.6691 11.1662 10.1942 10.7728 13.6935 14.4784 4.1996 4.9966 11.7793 12.358 15.1681 15.2445 14.371 2.866 4.269 1.4631 2.866 1.4631 12.9544 13.7364 14.1331 2.0992 1.0813 1.1377 -0.5463 -2.3618 -2.4424 -0.3623 0.1377 0.1377 0.9425 0.7805 2.6373 -0.667 0.6377 1.893 1.7653 1.1377 2.4081 3.3816 3.3051 1.9694 -0.8623 0.4385 -1.6175 0.6377 -0.3623 3.3929 -1.8237 -2.7743 -1.0794 0.7393 0.6377 -2.9805 -1.2857 -2.2362 1.382 1.1377 0.6377 2.1377 1.1377 2.6377 2.1377 -3.3929 -0.4562 -0.203 0.9926 2.3023 1.5533 1.7577 1.8712 2.6202 3.7956 3.843 2.9675 2.8437 3.7192 3.7666 2.4309 1.5554 1.508 -1.4823 -0.6723 3.5006 4.0035 3.2853 -3.2357 -0.4901 0.2023 0.3407 0.1628 0.1628 -3.5698 -0.8242 0.9071 1.7806 1.857 0.0177 2.4477 0.8277 3.2577 2.4477 -3.5855 -3.9822 -3.2003 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 8 8 10 11 14 17 22 25 28 28 29 30 33 34 37 37 38 39 40 41 13 14 22 10 13 14 16 17 25 26 26 29 30 33 34 35 35 38 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 2021.05.07 915 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000000000001600000003C608000000000005801F400001E00000000000F0CE19E063ECEB30C1C00A803B4F74C0082882037222008D821BE6CD80C267AC4B5BB8639A8E6C019C8E9C79CDFF3FFA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[7-benzyloxy-1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]pentanoate 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]pentanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxybenzoyl)-7-phenylmethoxyindolizin-2-yl]methyl]pentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[[1-(2,2-dimethylpropanoyl)-3-(4-methoxyphenyl)carbonyl-7-phenylmethoxy-indolizin-2-yl]methyl]pentanoate 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]valeric acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H41NO6/c1-7-12-26(35(40)42-8-2)21-29-31(34(39)36(3,4)5)30-22-28(43-23-24-13-10-9-11-14-24)19-20-37(30)32(29)33(38)25-15-17-27(41-6)18-16-25/h9-11,13-20,22,26H,7-8,12,21,23H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZDDSQYADMZLPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 8.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.29338803 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H41NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 583.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(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)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC(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)OCC 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 2021.05.07 583.29338803 43 1 0 1 0 0 0 0 1 -1