67217331 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 2 3 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 14 15 16 16 16 17 17 17 18 18 18 19 22 22 23 23 24 25 26 26 26 27 27 27 28 28 29 29 29 30 30 31 31 32 32 32 33 33 34 34 35 35 37 37 38 38 39 39 40 40 41 42 42 42 20 32 23 29 20 21 25 36 42 12 13 22 9 10 20 43 11 44 45 17 18 46 12 15 25 15 19 21 23 26 27 47 19 21 24 48 49 50 51 52 53 54 24 55 56 57 58 28 59 60 61 62 63 64 30 31 33 65 66 34 67 35 68 69 70 71 37 38 36 72 36 73 39 74 40 75 41 76 41 77 78 79 80 81 1 1 1 1 2 2 2 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 2 1 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 9 10 20 43 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 15.1901 5.4641 15.1901 8.0622 11.2493 15.8312 10.6603 13.6901 13.1901 13.1901 12.1901 11.6065 10.6603 7.1962 11.6065 8.9282 13.6901 12.1901 9.7942 14.6901 8.0622 9.7942 6.3301 8.9282 11.9171 6.6962 7.6962 12.8956 4.5981 13.2063 13.5635 16.1901 3.732 14.1848 14.542 14.8527 2.866 3.732 2 2.866 2 16.1418 14.0001 13.0824 13.7727 12.8801 11.7991 14.227 14.0001 13.1531 12.1901 11.5701 12.1901 9.7942 9.7942 5.9316 6.7287 8.3913 7.2331 6.3862 6.1592 7.1592 8.0062 8.2331 4.1996 4.9966 12.7922 13.3709 16.1901 16.8101 16.1901 14.3774 14.9561 2.866 4.269 1.4631 2.866 1.4631 15.5525 16.3344 16.7311 2.1983 0.9663 0.4663 2.4663 -2.0333 -2.1138 -0.0337 1.3323 0.4663 2.1983 0.4663 -0.3384 0.9663 0.9663 1.271 0.9663 3.0644 2.1983 1.4663 1.3323 1.4663 -0.5337 0.4663 -0.0337 -1.289 1.8323 0.1003 -1.4952 0.4663 -2.4457 -0.7509 2.1983 0.9663 -2.6519 -0.9571 -1.9076 0.4663 1.9663 0.9663 2.4663 1.9663 -3.0644 1.8692 -0.1443 0.2542 1.6614 1.8603 2.7544 3.6013 3.3744 2.8183 2.1983 1.5783 2.0863 -1.1537 -0.0087 -0.0087 -0.3437 2.1423 2.3692 1.5223 -0.2097 -0.4367 0.4103 -0.0087 -0.0087 -2.9072 -0.1616 1.5783 2.1983 2.8183 -3.2412 -0.4956 -0.1537 2.2763 0.6563 3.0863 2.2763 -3.257 -3.6537 -2.8718 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 11 11 13 13 16 16 22 28 28 30 31 33 33 34 35 37 38 39 40 12 13 22 9 12 15 15 19 19 24 24 30 31 34 35 37 38 36 36 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 903 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E38000000000000000000000000000001600000003C608000000000005801F400001E00000000000F0CE19E063ECEB30C1C00A803B4F74C0082882037222008D821BE6CD80C26F6C4B5BB86312864E011C8E9879CDDE3DFA0000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[7-(3-benzyloxy-2,2-dimethyl-propanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]-3-methyl-butanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[7-(2,2-dimethyl-1-oxo-3-phenylmethoxypropyl)-3-[(4-methoxyphenyl)-oxomethyl]-2-indolizinyl]methyl]-3-methylbutanoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]-3-methylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[7-(2,2-dimethyl-3-phenylmethoxypropanoyl)-3-(4-methoxybenzoyl)indolizin-2-yl]methyl]-3-methylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[7-(2,2-dimethyl-3-phenylmethoxy-propanoyl)-3-(4-methoxyphenyl)carbonyl-indolizin-2-yl]methyl]-3-methyl-butanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[7-(3-benzoxy-2,2-dimethyl-propanoyl)-3-p-anisoyl-indolizin-2-yl]methyl]-3-methyl-butyric acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H39NO6/c1-23(2)30(34(39)41-6)20-27-19-28-18-26(33(38)35(3,4)22-42-21-24-10-8-7-9-11-24)16-17-36(28)31(27)32(37)25-12-14-29(40-5)15-13-25/h7-19,23,30H,20-22H2,1-6H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GIIBMYNXZZAEBA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.5 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 CC(C)C(CC1=C(N2C=CC(=CC2=C1)C(=O)C(C)(C)COCC3=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 CC(C)C(CC1=C(N2C=CC(=CC2=C1)C(=O)C(C)(C)COCC3=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