56589223 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 16 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 1 1 1 1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 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 36 36 37 37 38 35 38 11 14 18 31 17 18 26 12 17 21 26 34 68 10 11 12 18 13 39 40 19 41 15 17 20 42 15 16 43 44 22 23 24 45 46 47 26 48 49 25 50 51 52 53 54 55 56 57 58 59 60 27 61 62 28 30 29 63 64 32 65 66 33 67 73 74 75 33 69 70 71 72 35 76 77 36 37 78 38 79 80 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 9 10 12 11 18 2 1 11 2 9 19 41 1 1 13 10 17 20 42 1 1 14 2 16 15 43 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 2.6691 11.4449 8.7788 7.0468 9.9869 6.1808 8.7788 5.3147 9.6448 8.7788 10.5388 9.6448 7.9128 11.4449 10.5388 12.309 7.9128 9.6448 11.1728 7.0468 8.7788 13.173 12.8123 11.8056 7.9128 6.1808 7.9128 8.7788 8.7788 7.0468 8.7788 7.9128 7.0468 4.4487 3.5827 3.4782 2.5 2 8.3803 9.1774 11.1483 7.9128 12.1818 10.5316 10.6933 11.5658 11.6522 6.6482 7.4453 9.3894 8.9909 13.4851 13.7088 12.861 12.2766 13.1244 13.348 12.3414 11.4936 11.2699 7.3022 7.7008 8.9909 9.3894 9.3894 8.9909 6.5098 5.3147 8.3113 7.5143 6.8347 6.4362 8.1588 8.7788 9.3988 4.8472 4.0502 3.9389 2.2478 1.3834 -1.8433 -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 -3.058 -2.25 0.75 0.2775 -1.0899 0.6382 1.25 -1.75 2.25 2.75 3.75 2.75 -4.25 4.25 3.75 -1.75 -2.25 -3.2445 -3.4524 -2.5864 -2.725 -2.725 -2.3982 -2.37 -1.1528 0.4046 -3.4511 -3.5375 -2.665 -2.725 -2.725 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 2.1674 2.8577 3.6423 4.3326 2.44 -2.87 4.725 4.725 4.3326 3.6423 -4.25 -4.87 -4.25 -1.275 -1.275 -3.6594 -4.0188 -2.5216 8 8 6 6 6 5 8 8 8 1 1 9 11 13 14 35 36 37 35 38 18 19 20 43 36 37 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 970 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 00000371F07B38004000000000000000000000000001200000002C4080000000000000818000001E04100000000F1CE5D006B20983C004088C0225D25800830080200A1048889908048808243EA0B11186100867F600A8A8079DDF82CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(2-thienylmethylamino)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,7R)-7-tert-butyl-1-[2-(1-cyclohexenyl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)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>R</I>)-7-<I>tert</I>-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)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,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)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,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(thiophen-2-ylmethylamino)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,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-2-keto-3-[2-keto-2-(2-thenylamino)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/C30H42N2O5S/c1-20-30(28(35)36-5)18-22(16-26(33)31-19-23-12-9-15-38-23)27(34)32(14-13-21-10-7-6-8-11-21)24(30)17-25(37-20)29(2,3)4/h9-10,12,15,17,20,22,25H,6-8,11,13-14,16,18-19H2,1-5H3,(H,31,33)/t20-,22+,25-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YMORNMVVHYEMKL-GUHRBLPXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.28144362 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H42N2O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2(CC(C(=O)N(C2=CC(O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4=CC=CS4)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)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4=CC=CS4)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 113 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.28144362 38 4 4 0 0 0 0 0 1 -1