60157294 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 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 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 7 8 8 8 9 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 17 18 19 19 19 20 20 23 23 23 24 24 24 25 25 25 27 28 28 28 29 29 30 30 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 11 12 22 28 21 22 27 32 26 14 21 25 26 30 64 12 13 14 22 11 15 16 39 18 40 23 41 17 42 43 18 19 44 45 20 46 47 21 24 48 49 20 50 51 52 53 54 55 56 26 57 58 27 59 60 29 61 62 63 31 65 33 66 67 32 68 69 34 35 36 70 37 71 38 72 38 73 74 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 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 2 1 1 1 2 1 2 1 1 1 1 9 12 13 14 22 1 1 11 1 10 18 40 1 1 12 1 9 23 41 1 1 17 13 21 24 48 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 11.5942 8.9282 7.1962 10.1362 7.1486 6.3301 8.9282 5.4641 9.7942 12.4583 11.5942 10.6882 8.9282 9.7942 13.3734 12.559 8.0622 10.6882 14.0397 13.5364 8.0622 9.7942 11.3221 7.1962 8.9282 6.3301 8.0622 8.9282 7.9576 4.5981 6.9795 6.4795 3.732 2.866 3.732 2 2.866 2 11.9371 12.3312 11.2977 8.5297 9.3267 13.0655 13.8764 12.4918 11.939 8.0622 10.681 14.4563 14.5399 14.1018 13.3425 10.8426 11.7152 11.8016 6.7976 7.5947 9.5388 9.1403 8.3082 8.9282 9.5482 5.4641 8.4184 4.9966 4.1996 6.7273 5.8629 2.866 4.269 1.4631 2.866 1.4631 -0.872 -2.3512 0.6488 -2.7909 1.742 0.1488 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 -2.3512 -1.3512 -2.8512 -2.3512 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 -0.2312 -2.6612 -1.0412 -3.4712 -2.6612 8 8 6 5 6 6 8 8 8 8 8 8 8 8 8 5 5 9 11 12 17 27 29 31 33 33 34 35 36 37 27 32 22 40 23 24 29 31 32 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 908 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000000000000000000000000000001A20000003C408000000000000081C000001E00100000000F1CE19806320C83C004408802ADD2D8008208002422000888818E0CC80E263E84B53B873928E7F61198A9879DDF02CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7S)-3-[2-(benzylamino)-2-oxo-ethyl]-7-cyclopentyl-1-(2-furylmethyl)-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)-5-methyl-2-oxo-3-[2-oxo-2-[(phenylmethyl)amino]ethyl]-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>)-3-[2-(benzylamino)-2-oxoethyl]-7-cyclopentyl-1-(furan-2-ylmethyl)-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)-3-[2-(benzylamino)-2-oxoethyl]-7-cyclopentyl-1-(furan-2-ylmethyl)-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)-5-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-[(phenylmethyl)amino]ethyl]-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)-3-[2-(benzylamino)-2-keto-ethyl]-7-cyclopentyl-1-(2-furfuryl)-2-keto-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/C30H36N2O6/c1-20-30(29(35)36-2)17-23(15-27(33)31-18-21-9-4-3-5-10-21)28(34)32(19-24-13-8-14-37-24)26(30)16-25(38-20)22-11-6-7-12-22/h3-5,8-10,13-14,16,20,22-23,25H,6-7,11-12,15,17-19H2,1-2H3,(H,31,33)/t20-,23+,25-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PPXHSHSPKRIYKQ-VLHUOXGRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.25733687 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H36N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 520.6 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)NCC5=CC=CC=C5)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)NCC5=CC=CC=C5)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 2021.05.07 520.25733687 38 4 4 0 0 0 0 0 1 -1