60157079 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 8 8 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 1 1 2 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 15 15 15 17 17 17 18 20 20 20 21 21 21 22 22 22 23 23 25 26 26 26 27 27 28 28 28 29 29 29 30 30 31 32 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 40 40 40 13 17 19 26 16 19 23 29 25 31 24 34 40 14 16 22 24 28 56 12 13 14 19 15 41 42 21 43 18 16 20 44 18 23 45 46 24 47 48 49 50 51 25 52 53 54 55 27 57 58 59 30 60 32 61 62 33 63 64 31 65 66 34 67 68 35 36 69 70 37 71 38 72 39 73 39 74 75 76 77 78 1 1 1 1 2 2 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 11 12 14 13 19 2 1 13 1 11 21 43 1 1 15 12 16 20 44 1 1 17 1 23 18 45 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 12.4603 9.7942 8.0622 11.0023 14.1923 8.0147 7.1962 2.866 9.7942 6.3301 10.6603 9.7942 11.5542 10.6603 8.9282 8.9282 12.4603 11.5542 10.6603 8.0622 12.1882 9.7942 13.3244 7.1962 8.9282 9.7942 8.8237 5.4641 15.0564 7.8455 7.3455 4.5981 15.9243 3.732 16.7884 15.9282 17.6564 16.7961 17.6602 2 9.3957 10.1928 12.1637 8.9282 12.9978 11.547 7.6636 8.4607 11.7087 12.5812 12.6676 10.4048 10.0063 13.721 12.924 6.3301 9.1742 9.7942 10.4142 9.2844 5.8626 5.0656 15.4531 14.656 7.5934 6.7289 4.1996 4.9966 4.1306 3.3335 16.786 15.3925 18.1921 16.7985 18.1984 2.31 1.4631 1.69 -0.872 -2.3512 0.6488 -2.7909 0.1763 1.742 0.1488 -1.3512 0.6488 -1.3512 -0.8512 -1.3512 -1.3859 0.1488 -0.8512 0.1488 0.1696 0.6834 -1.8512 -1.3512 -2.1592 1.6488 0.6729 -0.8512 2.1488 -3.3512 3.1433 -0.8512 0.6796 3.3512 2.4852 -1.3512 0.183 -0.8512 0.6863 -0.817 0.1896 -1.3137 -0.8104 -0.8512 -1.8262 -1.8262 -1.4994 -1.4712 -0.1394 1.3034 -1.8262 -1.8262 -2.5523 -2.6387 -1.7662 1.5411 2.2314 1.1494 1.1463 -1.9712 -3.3512 -3.9712 -3.3512 3.5582 -0.3763 -0.3763 1.1561 1.153 3.9176 2.4204 -1.8262 -1.8262 -0.3763 -0.3763 1.3063 -1.1291 0.5017 -1.9337 -1.1183 -0.3143 -0.5412 -1.3882 8 8 6 6 6 6 8 8 8 8 8 8 8 8 8 6 6 11 13 15 17 25 27 30 33 33 35 36 37 38 25 31 19 21 20 23 27 30 31 35 36 37 38 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 904 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C000000000000000000000000000001200000003C408000000000000081C000001E00100000000F1CE19806320C83C004408802ADD2D8008208002422000888818E0CC80F263E84B53B873928E7F6119AA9879DDF22CF00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl (3R,4aR,5R,7R)-7-(benzyloxymethyl)-1-(2-furylmethyl)-3-[2-(3-methoxypropylamino)-2-oxo-ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4aR,5R,7R)-1-(2-furanylmethyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-7-(phenylmethoxymethyl)-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-(furan-2-ylmethyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-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-(furan-2-ylmethyl)-3-[2-(3-methoxypropylamino)-2-oxoethyl]-5-methyl-2-oxo-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)-1-(furan-2-ylmethyl)-3-[2-(3-methoxypropylamino)-2-oxidanylidene-ethyl]-5-methyl-2-oxidanylidene-7-(phenylmethoxymethyl)-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-(2-furfuryl)-2-keto-3-[2-keto-2-(3-methoxypropylamino)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/C30H38N2O8/c1-21-30(29(35)37-3)17-23(15-27(33)31-12-8-13-36-2)28(34)32(18-24-11-7-14-39-24)26(30)16-25(40-21)20-38-19-22-9-5-4-6-10-22/h4-7,9-11,14,16,21,23,25H,8,12-13,15,17-20H2,1-3H3,(H,31,33)/t21-,23+,25-,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZDVORTTUKPBMJG-KNXLHJEUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.26281617 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H38N2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.6 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=CO4)CC(=O)NCCCOC)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=CO4)CC(=O)NCCCOC)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 554.26281617 40 4 4 0 0 0 0 0 1 -1