15051731 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 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 1 1 2 2 3 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 21 21 22 22 22 23 23 23 24 24 25 27 28 28 28 9 13 13 23 19 26 18 20 28 26 27 11 12 18 14 17 26 48 49 12 13 29 14 30 15 31 32 16 19 33 17 20 21 22 34 35 24 25 36 37 38 39 40 41 42 25 43 27 44 45 46 47 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 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 8 12 13 29 3 1 12 8 11 14 30 3 1 13 1 2 11 15 3 1 15 13 16 19 33 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 49 5.1991 5.418 7.8919 3.4359 9.0994 7.1056 10.6549 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 6.1252 9.4136 9.0403 7.9442 9.6666 10.0852 4.7721 3.0162 3.8974 3.2881 7.5149 6.3855 6.8196 7.7814 2.0432 1.3815 1.9568 5.6867 6.5636 6.5636 10.0256 9.4422 9.9812 10.6964 10.1893 8.8677 9.3552 2.7129 -0.2016 -1.4829 -2.2679 -0.5174 -3.0262 2.8241 -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 -0.9087 1.2247 2.1971 -2.4815 2.9767 -0.6852 -0.6345 0.5656 2.0391 1.503 -0.2824 -0.9533 -1.6218 2.9284 -0.6809 -1.2561 -1.9179 -1.3471 -1.3471 -0.4703 1.1253 3.5547 -1.2965 -0.7893 -0.074 -3.5547 -2.5978 3 3 3 3 8 8 8 8 8 8 11 12 13 15 16 16 17 20 21 24 8 14 1 19 17 20 21 24 25 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 676 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE8350040088022D52D8008208002522002088010E6CC91E6632C4F59B9D312867C619D8E987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (11-acetyl-4-formyl-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbamic acid (11-acetyl-4-formyl-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (11-acetyl-4-formyl-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (11-acetyl-4-formyl-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (11-ethanoyl-4-methanoyl-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 carbamic acid (11-acetyl-4-formyl-6,9-dimethoxy-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl)methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21N3O7/c1-9(23)21-13-6-20-12-4-10(7-22)5-14(25-2)15(12)11(8-27-17(19)24)18(26-3,28-20)16(13)21/h4-5,7,11,13,16H,6,8H2,1-3H3,(H2,19,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UKXPIKNGTRKFDP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.13795002 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21N3O7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 120 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 391.13795002 28 4 0 4 0 0 0 0 1 -1