56589237 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 8 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 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 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 12 13 13 13 14 14 14 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 34 35 36 36 37 37 38 39 39 39 11 14 18 31 17 18 26 35 37 12 17 21 26 34 69 10 11 12 18 13 40 41 19 42 15 17 20 43 15 16 44 45 22 23 24 46 47 48 26 49 50 25 51 52 53 54 55 56 57 58 59 60 61 27 62 63 28 29 30 64 65 32 66 33 67 68 70 71 72 33 75 76 73 74 35 77 78 36 38 79 38 39 80 81 82 83 1 1 1 1 2 2 2 1 1 1 1 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 1 1 1 1 1 1 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 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 9 10 12 11 18 2 1 11 1 9 19 42 1 1 13 10 17 20 43 1 1 14 1 16 15 44 2 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 12.4394 9.7734 8.0413 10.9814 7.1753 3.6636 9.7734 6.3092 10.6394 9.7734 11.5333 10.6394 8.9073 12.4394 11.5333 13.3035 8.9073 10.6394 12.1673 8.0413 9.7734 14.1676 13.8068 12.8001 8.9073 7.1753 8.9073 9.7734 8.0413 9.7734 9.7734 8.0413 8.9073 5.4432 4.5772 4.4727 2.9945 3.4945 2 9.3748 10.1719 12.1428 8.3704 13.1763 11.5261 11.6878 12.5603 12.6468 7.6428 8.4398 10.3839 9.9854 14.4796 14.7033 13.8555 13.2711 14.1189 14.3425 13.3359 12.4881 12.2644 8.2967 8.6953 9.9854 10.3839 7.5044 10.3839 9.9854 6.3092 9.1534 9.7734 10.3934 9.3058 8.5088 7.8292 7.4307 5.8418 5.0447 4.9334 3.2424 2.0648 1.3834 1.9352 -1.7708 -3.25 -0.25 -3.6897 -0.75 -1.8433 -0.25 -2.25 -1.75 -2.25 -2.2847 -0.75 -1.75 -0.7292 -0.2153 -0.2258 -0.75 -2.75 -3.058 -2.25 0.75 0.2775 -1.0899 0.6382 1.25 -1.75 2.25 2.75 2.75 3.75 -4.25 3.75 4.25 -1.75 -2.25 -3.2445 -2.5864 -3.4524 -2.4819 -2.725 -2.725 -2.3982 -1.44 -1.1528 0.4046 -3.4511 -3.5375 -2.665 -2.725 -2.725 0.6423 1.3326 -0.2583 0.5896 0.8132 -1.402 -1.6257 -0.7779 0.9503 1.174 0.3262 1.3577 0.6674 2.1674 2.8577 2.44 3.6423 4.3326 -2.87 -4.25 -4.87 -4.25 4.725 4.725 4.3326 3.6423 -1.275 -1.275 -3.6594 -4.0188 -1.8653 -2.4171 -3.0985 8 8 6 6 6 5 8 8 8 6 6 9 11 13 14 35 36 37 35 37 18 19 20 44 36 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 998 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001200000002C4080000000000000818000001E00100000000F1CE19006320C83C004408802A5D258008208002422000888818E0CC80E263E84B53B871928E7F61198A9879DDF82CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(1-cyclohexenyl)ethyl]-5-methyl-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3<I>R</I>,4<I>a</I><I>R</I>,5<I>R</I>,7<I>R</I>)-7-<I>tert</I>-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-2-oxidanylidene-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H44N2O6/c1-20-12-13-24(38-20)19-32-27(34)16-23-18-31(29(36)37-6)21(2)39-26(30(3,4)5)17-25(31)33(28(23)35)15-14-22-10-8-7-9-11-22/h10,12-13,17,21,23,26H,7-9,11,14-16,18-19H2,1-6H3,(H,32,34)/t21-,23+,26-,31+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ACGWMPXUXULAFA-JZBRTRQXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.31993713 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H44N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2(CC(C(=O)N(C2=CC(O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4=CC=C(O4)C)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4=CC=C(O4)C)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.31993713 39 4 4 0 0 0 0 0 1 -1