15051718 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 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 1 1 2 2 3 3 4 5 5 6 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 25 26 27 29 30 30 30 31 31 31 32 32 32 11 15 15 40 21 28 20 22 29 27 31 27 32 28 29 13 14 20 16 19 28 47 48 14 15 33 16 34 17 35 36 18 21 37 19 22 23 24 38 39 26 25 41 42 43 44 26 27 45 46 30 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 2 1 1 1 1 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 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 56 57 5.1991 5.418 7.8919 3.4359 9.0994 10.6549 9.3047 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 9.0403 9.4136 9.6666 7.9442 10.0852 10.4328 11.2812 9.931 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 10.055 8.8677 9.3552 9.8514 10.6483 11.0141 11.7646 11.6696 10.7979 10.4143 10.3193 9.4477 2.146 -0.7685 -2.0498 -2.8348 -1.0843 2.2572 3.342 -3.5931 -0.4823 -1.107 1.1634 -3.5024 -0.6682 -0.109 0.1975 0.8523 -0.5972 0.0322 0.9657 -1.936 -1.5958 -0.1466 1.7852 -1.8663 1.6302 0.6578 2.4098 -3.0484 -1.2521 -2.1898 3.0367 4.1216 -1.2014 -0.0013 1.4722 0.9361 -0.8493 -1.5202 -2.1887 -1.2069 2.3615 -1.2478 -1.823 -2.4848 0.5584 2.8931 -4.1216 -3.1647 -2.4053 -2.7712 -1.9743 2.6484 3.5201 3.4251 3.7332 4.6049 4.5099 3 3 3 3 8 8 8 8 8 8 13 14 15 17 18 18 19 22 23 25 10 16 2 21 19 22 23 26 25 26 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 777 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 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CF1980732CE83500600880225D258008208002122002088000E6C891E6622C4F19BBE7A28E7C619D8E807F0D0F30EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-8-(carbamoyloxymethyl)-4-(dimethoxymethyl)-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-(dimethoxymethyl)-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-(dimethoxymethyl)-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-(dimethoxymethyl)-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)-4-(dimethoxymethyl)-11-ethanoyl-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-(dimethoxymethyl)-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/C20H25N3O9/c1-9(24)23-14-7-22-13-5-11(18(28-3)29-4)6-15(31-10(2)25)16(13)12(8-30-19(21)26)20(27,32-22)17(14)23/h5-6,12,14,17-18,27H,7-8H2,1-4H3,(H2,21,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QYBNIPKMQYPZBR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.15907938 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H25N3O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.4 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(OC)OC)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(OC)OC)N(C2)O3)COC(=O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 150 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.15907938 32 4 0 4 0 0 0 0 1 -1