60157220 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 16 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 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 13 14 14 14 16 16 16 17 19 19 19 20 20 20 21 21 21 22 22 24 24 25 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 33 33 34 35 35 36 36 37 37 38 38 39 39 40 40 41 42 34 41 12 16 18 25 15 18 22 28 23 13 15 21 23 29 58 11 12 13 18 14 43 44 20 45 17 15 19 46 17 22 47 48 23 49 50 51 52 53 24 54 55 56 57 26 27 59 60 61 30 62 31 63 33 64 65 34 66 67 32 68 32 69 70 35 36 37 38 71 39 72 40 73 42 74 42 75 41 76 77 78 1 1 1 1 1 1 2 2 1 1 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 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 10 11 13 12 18 2 1 12 2 10 20 45 1 1 14 11 15 19 46 1 1 16 2 22 17 47 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 3.4782 9.7128 8.2548 5.3147 7.0468 11.4448 6.1808 7.0468 4.4487 7.9128 7.0468 8.8067 7.9128 6.1808 6.1808 9.7128 8.8067 7.9128 5.3147 9.4407 7.0468 10.5769 5.3147 6.1808 7.612 5.3147 6.1808 12.3089 4.4487 4.4487 5.3147 4.4487 13.1769 3.5827 13.1807 14.041 2.6691 14.0487 14.9089 2 2.5 14.9128 6.6482 7.4453 9.4163 6.1808 10.2503 8.7996 5.1027 4.7042 8.9612 9.8338 9.9202 7.6574 7.2588 10.9736 10.1765 3.9118 7.1371 7.2135 8.087 5.3147 6.7177 12.7056 11.9086 4.6608 5.0593 3.9118 5.3147 3.9118 12.645 14.0386 2.5402 14.0511 15.4447 1.3834 2.2478 15.4509 -4.3933 0.0804 -1.8385 1.6012 -1.3988 1.1287 -1.8988 1.6012 -1.8988 0.1012 -0.3988 -0.4334 1.1012 0.1012 1.1012 1.122 1.6359 -0.8988 -0.3988 -1.2068 2.6012 1.6254 -1.3988 3.1012 -2.6045 2.6012 4.1012 1.632 -2.8988 3.1012 4.6012 4.1012 1.1354 -3.3988 0.1354 1.6387 -2.992 -0.3613 1.1421 -3.7352 -4.6012 0.1421 -0.8737 -0.8737 -0.547 -0.5188 0.8131 2.2558 0.1838 -0.5064 -1.5999 -1.6863 -0.8138 2.4936 3.1838 2.1019 2.0988 -1.5888 -2.206 -3.0795 -3.003 1.9812 4.4112 2.1085 2.1054 -3.4814 -2.7911 2.7912 5.2212 4.4112 -0.1767 2.2587 -2.3856 -0.9813 1.4541 -3.6704 -5.1676 -0.1659 8 8 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 10 12 14 16 24 24 26 27 30 31 33 33 34 35 36 37 38 39 40 34 41 18 20 19 22 26 27 30 31 32 32 35 36 37 38 39 40 42 42 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 978 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38004000000000000000000000000001200000003C608100000000000081D000001E04100000000F1CE5D806B20983C004088C0225D25800830080200A10488899080C8809263EA0B11986300867F601AAA8079DDF22CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-1-benzyl-7-(benzyloxymethyl)-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)-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-7-(phenylmethoxymethyl)-1-(phenylmethyl)-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>)-1-benzyl-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-7-(phenylmethoxymethyl)-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)-1-benzyl-5-methyl-2-oxo-3-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-7-(phenylmethoxymethyl)-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)-5-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(thiophen-2-ylmethylamino)ethyl]-7-(phenylmethoxymethyl)-1-(phenylmethyl)-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-(benzoxymethyl)-1-benzyl-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/C33H36N2O6S/c1-23-33(32(38)39-2)18-26(16-30(36)34-19-28-14-9-15-42-28)31(37)35(20-24-10-5-3-6-11-24)29(33)17-27(41-23)22-40-21-25-12-7-4-8-13-25/h3-15,17,23,26-27H,16,18-22H2,1-2H3,(H,34,36)/t23-,26+,27-,33+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AKFREKCKQAJBSK-IPRSZYSQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.22940805 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H36N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2(CC(C(=O)N(C2=CC(O1)COCC3=CC=CC=C3)CC4=CC=CC=C4)CC(=O)NCC5=CC=CS5)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)COCC3=CC=CC=C3)CC4=CC=CC=C4)CC(=O)NCC5=CC=CS5)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 588.22940805 42 4 4 0 0 0 0 0 1 -1