53312025 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 8 8 8 8 8 8 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 46 2 47 2 48 2 49 2 50 2 51 2 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 26 19 27 20 28 24 29 21 22 8 22 35 9 11 30 10 31 32 12 33 34 14 17 13 16 14 15 18 19 20 36 21 37 23 38 20 24 25 24 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 11 30 1 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 5.3788 7.0622 8.9077 2.2948 2.7031 7.0052 5.4447 5.8786 6.8786 7.5021 5.2551 7.2796 6.3786 5.4776 6.2847 8.1491 4.3686 4.861 7.1408 8.0793 3.4866 6.008 3.8802 3.2697 5.5741 5.2926 7.8863 9.807 2 6.2084 7.4372 6.7406 8.0607 7.8886 4.8264 8.7046 4.3652 5.127 3.6097 6.1327 5.3051 5.0155 4.6749 5.2391 5.9102 8.3972 7.5351 8.2375 10.3646 10.0781 9.5358 1.4075 1.8172 2.5925 -2.0177 -3.1846 -2.2958 -0.3366 1.4638 3.2863 2.5348 1.6338 1.6338 0.852 0.852 -0.123 -0.5569 -0.123 -1.5942 -0.6964 1.2716 -0.8857 -2.1876 -1.7357 0.8424 3.361 -0.8817 -0.1141 4.262 -3.014 -3.751 -1.8585 -1.2922 2.1588 1.9028 2.2382 0.5829 1.3367 2.5811 -0.421 1.8915 -1.4457 -1.4396 4.531 4.8206 3.993 -2.9605 -3.6316 -3.0674 -4.1023 -4.262 -3.2401 -1.5873 -2.416 -1.3009 -1.1094 -1.8846 -1.4749 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 14 15 16 17 18 19 21 23 7 14 17 13 16 15 18 19 20 21 23 20 24 24 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000000000000000000000300000000608000000010000001E00100000000C2CC19806320682C004008802A15210028208002020000088804E88C80D272284B11E84302225D6158AA98790F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-1,10-dimethoxy-9-oxo-2,3-bis(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-1,10-dimethoxy-9-oxo-2,3-bis(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(7<I>S</I>)-1,10-dimethoxy-9-oxo-2,3-bis(trideuteriomethoxy)-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-1,10-dimethoxy-9-oxo-2,3-bis(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-1,10-dimethoxy-9-oxidanylidene-2,3-bis(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-9-keto-1,10-dimethoxy-2,3-bis(trideuteriomethoxy)-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1/i3D3,4D3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IAKHMKGGTNLKSZ-QKRCUPLLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.20584799 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H25NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [2H]C([2H])([2H])OC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)OC)NC(=O)C)OC)OC([2H])([2H])[2H] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.20584799 29 1 1 0 0 0 0 6 1 -1