14957 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 8 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 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 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 16 18 18 18 19 19 19 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 27 27 27 28 28 28 29 29 29 30 31 31 31 32 32 32 33 33 34 35 35 36 37 37 38 39 13 26 15 23 17 19 17 23 26 30 34 77 39 20 30 61 36 39 78 13 14 17 40 15 41 16 42 43 21 44 18 45 46 22 47 48 20 24 49 23 50 51 52 53 25 54 55 56 57 58 29 59 60 27 28 62 63 31 32 64 65 66 67 33 68 69 70 71 72 73 34 35 36 37 74 38 38 75 76 79 1 1 1 1 1 1 2 2 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 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 2 1 2 1 1 1 1 12 13 14 17 40 1 1 13 1 15 12 41 2 1 15 2 21 13 44 2 1 19 3 20 24 49 1 1 20 10 19 23 50 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 5.2552 7.8225 7.8225 6.3377 9.4545 4.9544 10.8965 12.6286 16.0927 10.0305 14.3606 6.1949 6.1949 5.2552 6.8377 5.0815 6.8377 4.1418 8.6885 9.0305 6.8377 3.9682 8.6885 9.0305 3.0285 4.6125 3.6276 2.9848 2.8549 10.8965 2 3.3269 11.7626 12.6286 11.7626 13.4946 12.6286 13.4946 15.2267 6.0344 5.687 4.6352 5.1475 7.2362 5.7015 5.1892 3.5218 4.0342 8.4764 9.3861 6.2177 6.8377 7.4577 4.5882 4.0759 9.6131 9.2426 8.4479 2.4085 2.9208 10.3405 3.8396 3.0907 2.5863 3.4654 2.7472 2.2443 2.1077 1.3894 1.8923 2.7443 3.539 3.9095 11.2256 12.6286 14.0316 13.1655 14.3606 15.2267 -1.5122 -2.1098 0.7696 1.4619 -2.2526 -3.2179 0.8299 0.8299 -0.1701 -0.6701 -0.1701 -0.1701 -1.1701 0.1719 -1.9362 1.1567 0.5959 1.4987 0.2696 -0.6701 -2.9362 2.4835 -1.6098 1.2092 2.8255 -2.2783 -2.1046 -2.8706 3.8103 -0.1701 -2.697 -3.8103 -0.6701 -0.1701 -1.6701 -0.6701 -2.1701 -1.6701 -0.6701 0.4287 -0.8145 0.1719 -0.4387 -2.4111 1.1567 1.7673 1.4987 0.8881 0.8522 -0.1623 -2.9362 -3.5562 -2.9362 2.4835 3.0941 0.9972 1.7919 1.4213 2.8255 2.215 -1.2071 -1.522 -1.7946 -3.3456 3.918 4.4209 3.7027 -2.0864 -2.5893 -3.3075 -4.0224 -4.393 -3.5983 -1.9801 -2.7901 -1.9801 1.1399 0.4499 -1.2901 5 6 5 6 6 8 8 8 8 8 8 12 13 15 19 20 33 33 34 35 36 37 14 1 21 24 10 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 849 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00000000000000000000000000000000000000300000000000000048010000001E00100800000D3CE1980632CE82C00600880225D2D8008200002522000888818D6CC80B2636D295B387714867F611DAD987DEC8E08E00000040000810000000008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylbutanoic acid [(2R,3S,6S,7R,8R)-3-[[(3-formamido-2-hydroxyphenyl)-oxomethyl]amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>,6<I>S</I>,7<I>R</I>,8<I>R</I>)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxybenzoyl)amino]-8-hexyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl] 3-methylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-oxidanyl-phenyl)carbonylamino]-8-hexyl-2,6-dimethyl-4,9-bis(oxidanylidene)-1,5-dioxonan-7-yl] 3-methylbutanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-methylbutyric acid [(2R,3S,6S,7R,8R)-3-[(3-formamido-2-hydroxy-benzoyl)amino]-8-hexyl-4,9-diketo-2,6-dimethyl-1,5-dioxonan-7-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H40N2O9/c1-6-7-8-9-11-20-25(39-22(32)14-16(2)3)18(5)38-28(36)23(17(4)37-27(20)35)30-26(34)19-12-10-13-21(24(19)33)29-15-31/h10,12-13,15-18,20,23,25,33H,6-9,11,14H2,1-5H3,(H,29,31)(H,30,34)/t17-,18+,20-,23+,25+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UIFFUZWRFRDZJC-SBOOETFBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.27338086 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H40N2O9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC1C(C(OC(=O)C(C(OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 157 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 548.27338086 39 5 5 0 0 0 0 0 1 -1