60160046 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 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 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 33 34 34 34 35 35 35 36 36 37 37 38 38 39 39 40 40 41 11 12 22 28 21 22 27 32 26 14 21 25 26 30 64 12 13 14 22 11 15 16 42 18 43 23 44 17 45 46 18 19 47 48 20 49 50 21 24 51 52 20 53 54 55 56 57 58 59 26 60 61 27 62 63 29 65 66 67 31 68 33 69 70 32 71 72 34 73 74 35 75 76 36 77 78 37 38 39 79 40 80 41 81 41 82 83 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 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 9 12 13 14 22 1 1 11 1 10 18 43 1 1 12 1 9 23 44 1 1 17 13 21 24 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 82 83 14.1923 11.5263 9.7942 12.7343 9.7467 8.9282 11.5263 8.0622 12.3923 15.0564 14.1923 13.2862 11.5263 12.3923 15.9715 15.1571 10.6603 13.2862 16.6378 16.1344 10.6603 12.3923 13.9202 9.7942 11.5263 8.9282 10.6603 11.5263 10.5557 7.1962 9.5776 9.0776 6.3301 5.4641 4.5981 3.732 2.866 3.732 2 2.866 2 14.5351 14.9293 13.8958 11.1278 11.9248 15.6636 16.4745 15.0899 14.5371 10.6603 13.2791 17.0544 17.138 16.6999 15.9406 13.4407 14.3133 14.3997 9.3957 10.1928 12.1369 11.7383 8.0622 10.9063 11.5263 12.1463 11.0165 7.5947 6.7976 9.3254 8.461 5.9316 6.7287 5.8626 5.0656 4.1996 4.9966 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 -1.3512 -0.8512 -1.3512 0.1488 -0.8512 0.6488 0.1488 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 -1.9712 -3.3512 -3.9712 -3.3512 3.5582 -0.3763 -0.3763 3.9176 2.4204 -1.8262 -1.8262 -0.3763 -0.3763 -1.8262 -1.8262 -1.9712 0.4588 -1.1612 1.2688 0.4588 8 8 6 5 6 6 8 8 8 8 8 8 8 8 8 5 5 9 11 12 17 27 29 31 36 36 37 38 39 40 27 32 22 43 23 24 29 31 32 37 38 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 955 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000001A20000003C408000000000000081C000001E00100000000F1CE19806320C83C004408802ADD2D8008208002422000888818E0CC80E263E84B53B873928E7F61198A9879DDF82CF00000000000000000000000000000000000000000000 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-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-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-(4-phenylbutylamino)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>)-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-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-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-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-(4-phenylbutylamino)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)-7-cyclopentyl-1-(2-furfuryl)-2-keto-3-[2-keto-2-(4-phenylbutylamino)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/C33H42N2O6/c1-23-33(32(38)39-2)21-26(19-30(36)34-17-9-8-13-24-11-4-3-5-12-24)31(37)35(22-27-16-10-18-40-27)29(33)20-28(41-23)25-14-6-7-15-25/h3-5,10-12,16,18,20,23,25-26,28H,6-9,13-15,17,19,21-22H2,1-2H3,(H,34,36)/t23-,26+,28-,33+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YKGIEDDZDKOXIE-JSNKROLZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.30428706 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H42N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 562.7 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)NCCCCC5=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)NCCCCC5=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 2021.05.07 562.30428706 41 4 4 0 0 0 0 0 1 -1