60157290 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 8 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 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 5 6 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 24 24 24 25 25 25 26 26 26 28 29 29 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 36 12 13 23 31 22 23 28 36 27 33 34 15 22 26 27 29 30 13 14 15 23 12 17 18 37 19 38 24 39 16 40 41 19 22 25 42 20 43 44 21 45 46 47 21 48 49 50 51 52 53 54 27 55 56 28 57 58 32 33 59 60 34 61 62 63 64 65 35 66 67 68 69 70 36 71 72 1 1 1 1 2 2 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 13 14 15 23 1 1 12 1 11 19 38 1 1 13 1 10 24 39 1 1 16 14 22 25 42 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 9.8622 7.1962 5.4641 8.4042 5.4166 4.5981 2 7.1962 3.732 8.0622 10.7263 9.8622 8.9561 7.1962 8.0622 6.3301 11.6414 10.827 8.9561 12.3076 11.8043 6.3301 8.0622 9.5901 5.4641 7.1962 4.5981 6.3301 3.732 2.866 7.1962 6.2256 2.866 2 5.2474 4.7474 10.205 10.5991 9.5656 6.7976 7.5947 5.7932 11.3335 12.1444 10.7598 10.207 8.949 12.7243 12.8078 12.3697 11.6104 9.1106 9.9831 10.0696 5.0656 5.8626 7.8067 7.4082 3.9441 4.3426 3.2646 2.4675 6.5762 7.1962 7.8162 6.6864 2.4675 3.2646 1.788 1.3894 4.9953 4.1308 -0.872 -2.3512 0.6488 -2.7909 1.742 0.1488 -2.3512 0.6488 -1.3512 -0.8512 0.6729 0.1696 -1.3859 -1.3512 0.1488 -0.8512 0.2697 1.6678 0.6834 1.0154 1.8795 0.1488 -1.8512 -2.1592 -1.3512 1.6488 -0.8512 2.1488 -2.3512 -0.8512 -3.3512 3.1433 -2.8512 -1.3512 3.3512 2.4852 1.0086 -0.254 -1.4994 -1.8262 -1.8262 -0.5412 -0.2684 -0.0928 2.2842 1.6655 1.3034 0.5563 1.3818 2.1339 2.4684 -2.5523 -2.6387 -1.7662 -1.8262 -1.8262 1.5411 2.2314 -2.9338 -2.2436 -0.3763 -0.3763 -3.3512 -3.9712 -3.3512 3.5582 -3.3262 -3.3262 -0.7686 -1.4589 3.9176 2.4204 8 8 6 5 6 6 8 8 8 5 5 10 12 13 16 28 32 35 28 36 23 38 24 25 32 35 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 879 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001A20000002C5880000000000000818000001E00000000000F1CE19006320C830004408800ADD2D8008208002422000888018E0CC80E263E84B53B871928E7E61198A9879DDF02CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-7-cyclopentyl-1-(2-furylmethyl)-5-methyl-3-(2-morpholino-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,7S)-7-cyclopentyl-1-(2-furanylmethyl)-5-methyl-3-[2-(4-morpholinyl)-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>S</I>)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-3-(2-morpholin-4-yl-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,7S)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-3-(2-morpholin-4-yl-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,7S)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-3-(2-morpholin-4-yl-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,7S)-7-cyclopentyl-1-(2-furfuryl)-2-keto-3-(2-keto-2-morpholino-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/C27H36N2O7/c1-18-27(26(32)33-2)16-20(14-24(30)28-9-12-34-13-10-28)25(31)29(17-21-8-5-11-35-21)23(27)15-22(36-18)19-6-3-4-7-19/h5,8,11,15,18-20,22H,3-4,6-7,9-10,12-14,16-17H2,1-2H3/t18-,20+,22-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XAMVXEXVGPLPSY-NPDDUZGJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.25225149 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H36N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2(CC(C(=O)N(C2=CC(O1)C3CCCC3)CC4=CC=CO4)CC(=O)N5CCOCC5)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)C3CCCC3)CC4=CC=CO4)CC(=O)N5CCOCC5)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.25225149 36 4 4 0 0 0 0 0 1 -1