60160042 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 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 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 28 28 28 29 29 30 30 31 31 32 32 32 33 33 34 34 35 36 36 37 37 38 39 40 40 41 41 42 43 43 43 10 17 19 28 19 20 26 38 41 15 20 23 26 32 69 10 12 13 44 11 45 14 15 19 13 46 47 48 49 16 50 51 18 20 22 52 18 21 53 54 24 25 55 26 56 57 27 58 59 60 61 62 63 64 65 29 30 66 67 68 31 34 33 70 35 36 38 71 72 35 73 37 74 75 39 76 39 77 40 78 42 79 42 43 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 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 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 10 1 11 9 45 2 1 11 10 14 15 19 1 1 16 14 20 22 52 1 1 17 1 21 18 53 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 11.4449 8.7788 9.9869 7.0468 6.1808 3.4782 8.7788 5.3147 11.1728 10.5388 9.6448 11.335 12.1084 8.7788 9.6448 7.9128 11.4449 10.5388 9.6448 7.9128 12.309 7.0468 8.7788 13.1769 12.3051 6.1808 7.9128 8.7788 7.9128 7.0468 7.0468 4.4487 6.1808 8.8228 6.1808 7.0307 8.8308 3.5827 7.9288 2.6691 2.5 2 2.0933 11.5342 11.3744 10.75 11.6388 12.5787 12.4246 8.3803 9.1774 7.9128 11.9824 10.5316 12.3113 6.6482 7.4453 9.3894 8.9909 12.869 13.715 13.4848 12.9251 12.3027 11.6851 8.1588 8.7788 9.3988 5.3147 7.0468 4.8472 4.0502 5.6438 9.3561 5.6438 6.4902 9.369 7.9264 2.5402 1.3834 1.5269 1.8411 2.6597 -1.7475 -3.2266 -3.6663 -0.2266 -0.7266 -3.2212 -0.2266 -2.2266 -3.0347 -2.2613 -1.7266 -4.0214 -3.3876 -2.2266 -0.7266 -1.7266 -0.7058 -0.192 -2.7266 -0.7266 -0.2025 -2.2266 0.7734 -0.6991 0.7975 -1.7266 1.2734 -4.2266 2.2734 0.7734 2.7734 -1.7266 1.2734 2.7802 2.2734 3.8149 3.8218 -2.2266 4.3426 -1.8199 -3.4291 -2.563 -4.3426 -2.5309 -2.4169 -4.2268 -4.5619 -3.7916 -2.8543 -2.7016 -2.7016 -2.3466 -1.0148 0.428 -0.8225 -2.7016 -2.7016 0.6657 1.356 -1.2373 -1.0071 -0.161 0.7999 1.4175 0.7951 -4.2266 -4.8466 -4.2266 -2.8466 0.1534 -1.2517 -1.2517 0.9634 2.464 2.5834 4.1186 4.1297 4.9626 -1.2134 -2.4982 -4.0904 -4.909 -4.5948 8 8 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 10 11 16 17 27 27 29 29 30 31 31 33 34 36 37 38 40 41 38 41 45 19 22 21 29 30 31 34 33 35 36 35 37 39 39 40 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 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 00000371F07F38000000000000000000000018000001200000003C6081000000000000C1D400001E00100000000F1CE19806320CC3C004408802A5D258008208002422000888818E0CC80E263E84B53B873928E7F61198A9879DDFC2CF80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-5-cyclopropyl-7-isopropyl-3-[2-[(5-methyl-2-furyl)methylamino]-2-oxo-ethyl]-1-(1-naphthylmethyl)-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)-5-cyclopropyl-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-1-(1-naphthalenylmethyl)-2-oxo-7-propan-2-yl-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>)-5-cyclopropyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-7-propan-2-yl-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)-5-cyclopropyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]-1-(naphthalen-1-ylmethyl)-2-oxo-7-propan-2-yl-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)-5-cyclopropyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-1-(naphthalen-1-ylmethyl)-2-oxidanylidene-7-propan-2-yl-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)-5-cyclopropyl-7-isopropyl-2-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-1-(1-naphthylmethyl)-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/C35H40N2O6/c1-21(2)29-17-30-35(34(40)41-4,32(43-29)24-13-14-24)18-26(16-31(38)36-19-27-15-12-22(3)42-27)33(39)37(30)20-25-10-7-9-23-8-5-6-11-28(23)25/h5-12,15,17,21,24,26,29,32H,13-14,16,18-20H2,1-4H3,(H,36,38)/t26-,29+,32+,35+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OCCDNTWSPAZMPJ-GZXODTQXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.28863700 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H40N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 584.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(O1)CNC(=O)CC2CC3(C(OC(C=C3N(C2=O)CC4=CC=CC5=CC=CC=C54)C(C)C)C6CC6)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(O1)CNC(=O)C[C@H]2C[C@@]3([C@H](O[C@H](C=C3N(C2=O)CC4=CC=CC5=CC=CC=C54)C(C)C)C6CC6)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 2021.05.07 584.28863700 43 4 4 0 0 0 0 0 1 -1