60157295 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 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 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 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 31 31 31 32 32 33 34 34 34 35 35 36 37 37 38 38 39 39 40 41 41 41 12 13 23 29 22 23 28 33 27 36 41 15 22 26 27 31 67 13 14 15 23 12 16 17 42 19 43 24 44 18 45 46 19 20 47 48 21 49 50 22 25 51 52 21 53 54 55 56 57 58 59 27 60 61 28 62 63 30 64 65 66 32 68 34 69 70 33 71 72 35 73 74 36 37 38 39 75 40 76 40 77 78 79 80 81 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 2 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 10 13 14 15 23 1 1 12 1 11 19 43 1 1 13 1 10 24 44 1 1 18 14 22 25 51 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 73 74 75 76 77 78 79 80 81 12.4603 9.7942 8.0622 11.0023 8.0147 7.1962 4.5981 9.7942 6.3301 10.6603 13.3244 12.4603 11.5542 9.7942 10.6603 14.2395 13.425 8.9282 11.5542 14.9057 14.4024 8.9282 10.6603 12.1882 8.0622 9.7942 7.1962 8.9282 9.7942 8.8237 5.4641 7.8455 7.3455 4.5981 3.732 3.732 2.866 2.866 2 2 4.5981 12.8031 13.1972 12.1637 9.3957 10.1928 13.9315 14.7425 13.3579 12.8051 8.9282 11.547 15.3224 15.4059 14.9678 14.2085 11.7087 12.5812 12.6676 7.6636 8.4607 10.4048 10.0063 9.1742 9.7942 10.4142 6.3301 9.2844 5.8626 5.0656 7.5934 6.7289 4.1996 4.9966 2.866 2.866 1.4631 1.4631 5.2181 4.5981 3.9781 -0.872 -2.3512 0.6488 -2.7909 1.742 0.1488 0.6488 0.6488 -1.3512 -0.8512 0.6729 0.1696 -1.3859 -1.3512 0.1488 0.2697 1.6678 -0.8512 0.6834 1.0154 1.8795 0.1488 -1.8512 -2.1592 -1.3512 1.6488 -0.8512 2.1488 -3.3512 3.1433 -0.8512 3.3512 2.4852 -1.3512 -0.8512 0.1488 -1.3512 0.6488 -0.8512 0.1488 1.6488 1.0086 -0.254 -1.4994 -1.8262 -1.8262 -0.2684 -0.0928 2.2842 1.6655 -1.4712 1.3034 0.5563 1.3818 2.1339 2.4684 -2.5523 -2.6387 -1.7662 -1.8262 -1.8262 1.5411 2.2314 -3.3512 -3.9712 -3.3512 -1.9712 3.5582 -0.3763 -0.3763 3.9176 2.4204 -1.8262 -1.8262 -1.9712 1.2688 -1.1612 0.4588 1.6488 2.2688 1.6488 8 8 6 5 6 6 8 8 8 8 8 8 8 8 8 5 5 10 12 13 18 28 30 32 35 35 36 37 38 39 28 33 23 43 24 25 30 32 33 36 37 38 39 40 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 979 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001A20000003C408000000000000081C000001E00100000000F1CE19806320E83C004408802ADD2D8008208002422000888818E0CC80E263E84B53B873928E7F61198A987BDDFA2CF00000000000800000000000000100000000000000000 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)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxo-ethyl]-5-methyl-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)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-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)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-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)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]-5-methyl-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)-3-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxidanylidene-ethyl]-5-methyl-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-[2-(2-methoxyphenyl)ethylamino]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/C32H40N2O7/c1-21-32(31(37)39-3)19-24(17-29(35)33-15-14-23-11-6-7-13-26(23)38-2)30(36)34(20-25-12-8-16-40-25)28(32)18-27(41-21)22-9-4-5-10-22/h6-8,11-13,16,18,21-22,24,27H,4-5,9-10,14-15,17,19-20H2,1-3H3,(H,33,35)/t21-,24+,27-,32+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HZDBLMDAFPNYLO-HYXSVQGSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.28355162 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H40N2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.7 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)NCCC5=CC=CC=C5OC)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)NCCC5=CC=CC=C5OC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 564.28355162 41 4 4 0 0 0 0 0 1 -1