15051724 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 8 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 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 2 2 3 3 4 5 5 6 7 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 20 21 21 22 23 23 24 24 24 25 26 26 27 28 28 28 29 29 31 32 32 32 11 15 15 25 21 30 20 22 31 25 29 50 30 31 13 14 20 16 19 30 51 52 14 15 33 16 34 17 35 36 18 21 37 19 22 23 24 38 39 27 26 40 41 42 43 28 27 29 44 45 46 47 48 49 32 53 54 55 1 1 1 1 1 1 2 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 1 1 1 13 10 14 15 33 3 1 14 10 13 16 34 3 1 15 1 2 13 17 3 1 17 15 18 21 37 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 50 51 52 53 54 55 5.1991 5.418 7.8919 3.4359 9.0994 6.384 10.6549 7.1056 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 5.6769 9.0403 9.4136 4.9698 9.6666 7.9442 10.0852 10.4328 4.7721 3.0162 3.8974 3.2881 7.5149 6.3855 6.8196 7.7814 2.0432 1.3815 1.9568 10.0256 4.5314 4.5314 5.4082 9.8662 9.1232 11.0432 8.8677 9.3552 9.8514 10.6483 11.0141 2.8365 -0.0779 -1.3593 -2.1443 -0.3938 -1.751 2.9477 -2.9025 0.2082 -0.4165 1.8539 -2.8119 0.0223 0.5815 0.888 1.5428 0.0934 0.7227 1.6563 -1.2455 -0.9053 0.5439 2.4758 -1.1757 -1.0438 2.3208 1.3483 -1.751 3.1003 -2.3579 -0.5616 -1.4993 -0.5109 0.6893 2.1628 1.6266 -0.1588 -0.8297 -1.4982 3.052 -0.5572 -1.1325 -1.7942 1.249 -1.3126 -2.1894 -2.1894 3.6873 3.3988 3.431 -3.431 -2.4742 -1.7148 -2.0806 -1.2838 3 3 3 3 8 8 8 8 8 8 13 14 15 17 18 18 19 22 23 26 10 16 2 21 19 22 23 27 26 27 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 822 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980632CE83500600880225D258008208002122002088000E6C891E7622C4F19B9F7A28E7C619DCF807F0D0F30EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-(hydroxymethyl)-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-9-acetyloxy-8-(carbamoyloxymethyl)-4-(hydroxymethyl)-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-9-acetyloxy-8-(carbamoyloxymethyl)-4-(hydroxymethyl)-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-9-acetyloxy-8-(carbamoyloxymethyl)-4-(hydroxymethyl)-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 [9-acetyloxy-8-(aminocarbonyloxymethyl)-11-ethanoyl-4-(hydroxymethyl)-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 [9-acetoxy-11-acetyl-8-(carbamoyloxymethyl)-4-methylol-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/C20H23N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(30-10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,13,15,18,24H,6-8H2,1-3H3,(H2,21,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DJEWHEQQCGMSSO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.14342932 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H23N3O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.4 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)CO)N(C2)O3)COC(=O)N)OC(=O)C 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)CO)N(C2)O3)COC(=O)N)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 158 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 449.14342932 32 4 0 4 0 0 0 0 1 -1