15051751 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 61 62 63 64 65 66 67 8 8 8 8 8 8 8 8 7 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 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 1 2 2 3 3 4 5 5 6 7 8 9 9 9 10 10 11 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 23 24 24 25 25 26 28 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 39 39 40 40 41 10 15 15 49 21 27 19 22 29 27 28 29 13 14 19 16 20 27 30 56 29 31 57 14 15 42 16 43 17 44 45 18 21 46 20 22 23 24 47 48 25 50 51 52 26 53 26 54 28 55 32 33 34 35 36 58 37 59 39 60 40 61 38 62 38 63 64 41 65 41 66 67 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 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 13 9 14 15 42 3 1 14 9 13 16 43 3 1 15 1 2 13 17 3 1 17 15 18 21 46 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 61 62 63 64 65 66 67 5.1991 5.418 7.8919 3.4359 9.0994 8.8352 10.6549 10.7235 3.5568 5.9357 7.1056 10.4328 4.4558 3.6268 5.6769 3.9024 6.9485 7.7257 2.9976 7.3673 7.0009 8.7519 2 8.0103 9.4136 9.0403 7.9442 9.6666 10.0852 7.1579 11.4186 6.3192 8.0489 12.0569 11.7661 6.3716 8.1012 7.2626 13.0427 12.7519 13.3902 4.7721 3.0162 3.8974 3.2881 7.5149 6.3855 6.8196 5.8564 2.0432 1.3815 1.9568 7.7814 10.0256 9.4422 6.5531 10.037 5.7668 8.5689 11.8414 11.3704 5.8516 8.6537 7.295 13.4384 12.9674 14.0014 3.9466 1.0321 -0.2492 -1.0342 0.7163 -1.7018 4.0578 1.3183 0.6936 2.964 -1.7925 -0.3892 1.1324 1.6916 1.9981 2.6529 1.2034 1.8328 -0.1354 2.7663 0.2048 1.654 -0.0657 3.5858 2.4584 3.4308 -1.2478 4.2104 0.5485 -2.7911 -0.5571 -3.3357 -3.2451 0.2128 -1.4947 -4.3344 -4.2437 -4.7884 0.0449 -1.6626 -0.8927 0.5992 1.7993 3.2728 2.7366 0.9512 0.2804 -0.3881 0.5937 0.5528 -0.0224 -0.6842 4.162 2.359 4.7884 -1.511 -0.8665 -3.0543 -2.9074 0.7941 -1.972 -4.672 -4.5252 -5.4075 0.5222 -2.2439 -0.9968 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 14 15 17 18 18 20 22 24 25 30 30 31 31 32 33 34 35 36 37 39 40 9 16 2 21 20 22 24 25 26 26 32 33 34 35 36 37 39 40 38 38 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1020 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 3 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 00000371E07BBC000000000000000000000016000000000000003C78C1020580160000B15000001E00140800000D2CE1980632CE83D0060088022D52D8008208002522002888010E6CC90E6632C4F59B9C732867D619D8E987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-4-formyl-9-hydroxy-6-(phenylcarbamoyloxy)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl N-phenylcarbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenylcarbamic acid [11-acetyl-6-[anilino(oxo)methoxy]-4-formyl-9-hydroxy-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 2021.05.07 [11-acetyl-4-formyl-9-hydroxy-6-(phenylcarbamoyloxy)-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 <I>N</I>-phenylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-acetyl-4-formyl-9-hydroxy-6-(phenylcarbamoyloxy)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl N-phenylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [11-ethanoyl-4-methanoyl-9-oxidanyl-6-(phenylcarbamoyloxy)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-8-yl]methyl N-phenylcarbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-phenylcarbamic acid [11-acetyl-4-formyl-9-hydroxy-6-(phenylcarbamoyloxy)-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 2021.05.07 InChI=1S/C29H26N4O8/c1-17(35)33-23-14-32-22-12-18(15-34)13-24(40-28(37)31-20-10-6-3-7-11-20)25(22)21(29(38,41-32)26(23)33)16-39-27(36)30-19-8-4-2-5-9-19/h2-13,15,21,23,26,38H,14,16H2,1H3,(H,30,36)(H,31,37) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JDCHMSZNBQUMDR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.17506380 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H26N4O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4OC(=O)NC5=CC=CC=C5)C=O)N(C2)O3)COC(=O)NC6=CC=CC=C6)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)NC5=CC=CC=C5)C=O)N(C2)O3)COC(=O)NC6=CC=CC=C6)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.17506380 41 4 0 4 0 0 0 0 1 -1