15051753 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 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 3 4 4 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 19 19 20 21 21 22 23 23 24 25 25 25 28 28 28 10 14 14 22 19 27 20 39 22 26 28 26 27 12 13 31 15 18 27 43 44 13 14 29 15 30 16 32 33 17 19 34 18 20 21 35 36 24 23 37 25 24 26 38 40 41 42 45 46 47 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 12 9 13 14 29 3 1 13 9 12 15 30 3 1 14 1 2 12 16 3 1 16 14 17 19 34 3 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 3.989 4.208 6.6818 7.8894 4.94 9.4449 8.0946 5.8955 2.3467 4.7256 7.6252 3.2458 2.4167 4.4668 2.6924 5.7385 6.5156 6.1573 5.7908 7.5418 6.8002 4.1208 7.8303 8.2035 3.2146 8.4566 6.7342 10.0712 3.5621 1.8062 2 2.6873 2.0781 6.3049 5.1754 5.6095 6.5714 8.8155 8.5006 2.9525 2.6527 3.4766 7.6576 8.1451 10.5545 10.4595 9.5878 2.5358 -0.3787 -1.66 -0.6945 -1.9484 2.647 3.7318 -3.2033 -0.7172 1.5532 -3.1126 -0.2784 0.2808 0.5873 1.2421 -0.2074 0.4219 1.3555 -1.206 0.2431 2.175 -1.3749 2.02 1.0476 -1.7975 2.7996 -2.6586 3.4265 -0.8117 0.3885 -1.2312 1.862 1.3258 -0.4596 -1.1304 -1.7989 2.7512 0.9482 -0.7986 -1.2356 -2.0596 -2.3594 -3.7318 -2.775 3.0382 3.9098 3.8148 3 3 3 3 8 8 8 8 8 8 12 13 14 16 17 17 18 20 21 23 9 15 2 19 18 20 21 24 23 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 689 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980632CE82D00600880224D258008200002522002088810E6CC91A6632C2F59B9F710867D019DCF987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 9-acetoxy-8-(carbamoyloxymethyl)-6-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-acetyloxy-8-(carbamoyloxymethyl)-6-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 9-acetyloxy-8-(carbamoyloxymethyl)-6-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 9-acetyloxy-8-(carbamoyloxymethyl)-6-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 9-acetyloxy-8-(aminocarbonyloxymethyl)-6-oxidanyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-acetoxy-8-(carbamoyloxymethyl)-6-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H19N3O8/c1-7(21)27-17-9(6-26-16(18)24)13-11(20(28-17)5-10-14(17)19-10)3-8(4-12(13)22)15(23)25-2/h3-4,9-10,14,19,22H,5-6H2,1-2H3,(H2,18,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HLLYDEPTRNWHNP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.11721457 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H19N3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC12C(C3=C(C=C(C=C3O)C(=O)OC)N(O1)CC4C2N4)COC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OC12C(C3=C(C=C(C=C3O)C(=O)OC)N(O1)CC4C2N4)COC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 160 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.11721457 28 4 0 4 0 0 0 0 1 -1