15051725 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 58 59 60 8 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 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 7 7 8 9 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 21 22 22 23 24 24 25 25 25 26 27 27 28 29 29 29 30 30 32 33 33 33 34 35 35 35 12 16 16 26 22 31 21 23 32 26 30 34 31 32 34 14 15 21 17 20 31 53 54 15 16 36 17 37 18 38 39 19 22 40 20 23 24 25 41 42 28 27 43 44 45 46 29 28 30 47 48 49 50 51 52 33 55 56 57 35 58 59 60 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 14 11 15 16 36 3 1 15 11 14 17 37 3 1 16 1 2 14 18 3 1 18 16 19 22 40 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 58 59 60 5.1991 5.418 7.8919 3.4359 9.0994 6.384 10.6549 7.1056 10.7235 10.9193 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 11.2812 12.2695 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 8.8677 9.3552 9.8514 10.6483 11.0141 12.1749 12.8823 12.3642 2.2223 -0.6921 -1.9735 -2.7585 -1.008 -2.3652 2.3335 -3.5167 -0.406 4.0452 -1.0307 1.2397 -3.4261 -0.5919 -0.0327 0.2738 0.9286 -0.5209 0.1085 1.042 -1.8597 -1.5195 -0.0703 1.8616 -1.79 -1.6581 1.7066 0.7341 -2.3652 2.4861 -2.9721 -1.1758 -2.1135 3.113 2.9604 -1.1251 0.0751 1.5486 1.0124 -0.773 -1.4439 -2.1124 2.4378 -1.1715 -1.7467 -2.4084 0.6348 -1.9268 -2.8036 -2.8036 3.0731 2.7846 -4.0452 -3.0884 -2.329 -2.6948 -1.898 2.3477 2.8658 3.5732 3 3 3 3 8 8 8 8 8 8 14 15 16 18 19 19 20 23 24 27 11 17 1 22 20 23 24 28 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 927 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C000000000000000000000016000000000000003C5880000580160000B10000001E00140000000D2CE1980632CE83500400880225D258008208002122002088000E6C891E6622C4F19B9F3A28E7C619DCE807F0D0F30EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6,9-diacetoxy-11-acetyl-8-(carbamoyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [11-acetyl-6,9-diacetyloxy-8-(carbamoyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [11-acetyl-6,9-diacetyloxy-8-(carbamoyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-4-yl]methyl acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [11-acetyl-6,9-diacetyloxy-8-(carbamoyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [6,9-diacetyloxy-8-(aminocarbonyloxymethyl)-11-ethanoyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 acetic acid [6,9-diacetoxy-11-acetyl-8-(carbamoyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-4-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25N3O10/c1-10(26)25-17-7-24-16-5-14(8-31-11(2)27)6-18(33-12(3)28)19(16)15(9-32-21(23)30)22(35-24,20(17)25)34-13(4)29/h5-6,15,17,20H,7-9H2,1-4H3,(H2,23,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VWUMRNGJCUANDF-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 2021.10.14 491.15399400 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H25N3O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)COC(=O)C)N(C2)O3)COC(=O)N)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)C)COC(=O)C)N(C2)O3)COC(=O)N)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 164 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 491.15399400 35 4 0 4 0 0 0 0 1 -1