56589220 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 84 85 86 87 88 89 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 15 15 15 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 27 27 28 28 28 29 29 29 30 30 31 31 31 32 32 32 33 33 34 34 34 35 35 36 36 36 37 37 37 38 38 38 39 39 10 13 17 37 16 17 26 11 16 20 26 27 71 9 10 11 17 12 40 41 19 42 14 16 18 43 14 15 44 45 21 22 23 26 46 47 48 49 50 24 51 52 53 54 55 56 57 58 59 60 61 30 62 63 27 28 29 64 69 70 31 65 66 32 67 68 34 35 33 72 73 33 74 75 76 77 36 78 79 38 80 39 81 82 83 84 85 39 86 87 88 89 1 1 1 1 2 2 2 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 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 8 9 11 10 17 2 1 10 1 8 19 42 1 1 12 9 16 18 43 1 1 13 1 15 14 44 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 84 85 86 87 88 89 11.5942 8.9282 7.1962 10.1362 6.3301 8.9282 5.4641 9.7942 8.9282 10.6882 9.7942 8.0622 11.5942 10.6882 12.4583 8.0622 9.7942 7.1962 11.3221 8.9282 13.3224 12.9617 11.955 8.0622 3.732 6.3301 4.5981 2.866 3.732 8.0622 2 2.866 2 8.9282 7.1962 8.9282 8.9282 7.1962 8.0622 8.5297 9.3267 11.2977 8.0622 12.3312 10.681 6.7976 7.5947 10.8426 11.7152 11.8016 9.5388 9.1403 13.6345 13.8582 13.0104 12.4259 13.2737 13.4974 12.4907 11.6429 11.4193 7.4516 7.8501 3.732 3.2646 2.4675 3.9441 4.3426 4.9966 4.1996 5.4641 1.788 1.3894 2.4675 3.2646 1.3894 1.788 9.1403 9.5388 6.6592 9.5388 9.1403 8.3082 8.9282 9.5482 6.9841 6.5856 8.4607 7.6636 -1.7708 -3.25 -0.25 -3.6897 -0.75 -0.25 -2.25 -1.75 -2.25 -2.2847 -0.75 -1.75 -0.7292 -0.2153 -0.2258 -0.75 -2.75 -2.25 -3.058 0.75 0.2775 -1.0899 0.6382 1.25 -2.25 -1.75 -1.75 -1.75 -3.25 2.25 -2.25 -3.75 -3.25 2.75 2.75 3.75 -4.25 3.75 4.25 -2.725 -2.725 -2.3982 -2.37 -1.1528 0.4046 -2.725 -2.725 -3.4511 -3.5375 -2.665 0.6423 1.3326 -0.2583 0.5896 0.8132 -1.402 -1.6257 -0.7779 0.9503 1.174 0.3262 1.3577 0.6674 -1.63 -1.275 -1.275 -3.8326 -3.1423 -1.275 -1.275 -2.87 -1.6674 -2.3577 -4.225 -4.225 -3.1423 -3.8326 2.1674 2.8577 2.44 3.6423 4.3326 -4.25 -4.87 -4.25 4.3326 3.6423 4.725 4.725 6 6 6 5 8 10 12 13 17 19 18 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 974 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F38000000000000000000000000000000000000003C4081000000000000800000001E00100000000F1CE18006020803C00400880225D2580000000020020000088108000800041E00A10006100007F6008820039DDF82CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylmethylamino)-2-oxo-ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(1-cyclohexenyl)ethyl]-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (3<I>R</I>,4<I>a</I><I>R</I>,5<I>R</I>,7<I>R</I>)-7-<I>tert</I>-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4<I>a</I>-carboxylate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylmethylamino)-2-oxidanylidene-ethyl]-5-methyl-2-oxidanylidene-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylmethylamino)-2-keto-ethyl]-2-keto-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C32H50N2O5/c1-22-32(30(37)38-5)20-25(18-28(35)33-21-24-14-10-7-11-15-24)29(36)34(17-16-23-12-8-6-9-13-23)26(32)19-27(39-22)31(2,3)4/h12,19,22,24-25,27H,6-11,13-18,20-21H2,1-5H3,(H,33,35)/t22-,25+,27-,32+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NEMRBOIOJRUIAF-PICMWPILSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.37197270 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C32H50N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1C2(CC(C(=O)N(C2=CC(O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4CCCCC4)C(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4CCCCC4)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 84.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.37197270 39 4 4 0 0 0 0 0 1 -1