15051716 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 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 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 5 5 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 20 20 21 22 22 23 23 23 24 24 25 27 28 29 29 29 10 14 14 37 20 26 19 21 28 26 27 28 12 13 19 15 18 26 44 45 13 14 30 15 31 16 32 33 17 20 34 18 21 22 23 35 36 24 25 38 39 40 41 25 42 27 43 29 46 47 48 1 1 1 1 1 1 2 1 1 2 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 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 12 9 13 14 30 3 1 13 9 12 15 31 3 1 14 1 2 12 16 3 1 16 14 17 20 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 48 5.1991 5.418 7.8919 3.4359 9.0994 7.1056 10.6549 10.7235 3.5568 5.9357 8.8352 4.4558 3.6268 5.6769 3.9024 6.9485 7.7257 7.3673 2.9976 7.0009 8.7519 8.0103 2 9.4136 9.0403 7.9442 9.6666 10.0852 10.4328 4.7721 3.0162 3.8974 3.2881 7.5149 6.3855 6.8196 5.8564 7.7814 2.0432 1.3815 1.9568 10.0256 9.4422 8.8677 9.3552 9.8514 10.6483 11.0141 2.7129 -0.2016 -1.4829 -2.2679 -0.5174 -3.0262 2.8241 0.0846 -0.5401 1.7303 -2.9355 -0.1013 0.4579 0.7644 1.4192 -0.0303 0.5991 1.5326 -1.3691 -1.0289 0.4203 2.3521 -1.2994 1.2247 2.1971 -2.4815 2.9767 -0.6852 -1.6229 -0.6345 0.5656 2.0391 1.503 -0.2824 -0.9533 -1.6218 -0.64 2.9284 -0.6809 -1.2561 -1.9179 1.1253 3.5547 -3.5547 -2.5978 -1.8384 -2.2043 -1.4074 3 3 3 3 8 8 8 8 8 8 12 13 14 16 17 17 18 21 22 24 9 15 2 20 18 21 22 24 25 25 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 747 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980632CE8350060088022DD2D8008208002522002088010E6CC90E6632C4F59B9E7B28E7C619D8E987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-6-yl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [8-(aminocarbonyloxymethyl)-11-ethanoyl-4-methanoyl-9-oxidanyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [11-acetyl-8-(carbamoyloxymethyl)-4-formyl-9-hydroxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19N3O8/c1-8(23)21-13-5-20-12-3-10(6-22)4-14(28-9(2)24)15(12)11(7-27-17(19)25)18(26,29-20)16(13)21/h3-4,6,11,13,16,26H,5,7H2,1-2H3,(H2,19,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KRFWXYCLLUAWOS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.11721457 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19N3O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)COC(=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 149 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.11721457 29 4 0 4 0 0 0 0 1 -1