58893031 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 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 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 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 14 26 18 27 19 44 20 23 7 23 33 8 10 28 9 29 30 11 31 32 13 16 12 15 13 14 17 18 19 34 20 35 21 36 19 22 22 37 24 25 38 39 40 41 42 43 45 46 47 48 49 50 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 8 10 28 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 5.0841 6.7675 8.613 2.4084 6.7105 5.1499 5.5838 6.5838 7.2073 4.9603 6.9848 6.0838 5.1829 5.99 7.8544 4.0738 4.5662 6.8461 7.7845 3.1919 3.5854 2.9749 5.7133 2 5.2794 4.9978 7.5916 4.9677 7.1424 6.4459 7.7659 7.5939 4.5317 8.4098 4.0705 4.8322 3.3149 1.862 1.3955 2.138 5.838 5.0104 4.7208 9.1705 4.3801 4.9443 5.6155 7.2403 8.1025 7.9428 -2.2731 -3.44 -2.5513 1.2084 3.0308 2.2793 1.3783 1.3783 0.5965 0.5965 -0.3784 -0.8123 -0.3784 -1.8497 -0.9519 1.0161 -1.1411 -2.4431 -1.9912 0.587 -1.1372 -0.3695 3.1055 -0.592 4.0065 -3.2694 -4.0065 1.4478 1.6473 1.9828 0.3275 1.0812 2.3256 -0.6764 1.6361 -1.7012 -1.695 0.0124 -0.73 -1.1965 4.2755 4.5651 3.7375 -2.2801 -3.2159 -3.8871 -3.3229 -4.5174 -4.3577 -3.4956 5 8 8 8 8 8 8 8 8 8 8 8 8 8 7 10 10 11 11 12 13 14 15 16 17 18 20 21 6 13 16 12 15 14 17 18 19 20 21 19 22 22 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 707 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000000000000000000000300000000608000000010000001E00100800000C2CC19806320682C006008802A15210008208002020000088810E88C80D272286B11A84702325D6158BB98790F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-3-hydroxy-1,2-dimethoxy-10-methyl-9-oxo-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)-3-hydroxy-1,2-dimethoxy-10-methyl-9-oxo-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>)-3-hydroxy-1,2-dimethoxy-10-methyl-9-oxo-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)-3-hydroxy-1,2-dimethoxy-10-methyl-9-oxo-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)-1,2-dimethoxy-10-methyl-3-oxidanyl-9-oxidanylidene-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)-3-hydroxy-9-keto-1,2-dimethoxy-10-methyl-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H23NO5/c1-11-5-7-14-15(10-17(11)24)16(22-12(2)23)8-6-13-9-18(25)20(26-3)21(27-4)19(13)14/h5,7,9-10,16,25H,6,8H2,1-4H3,(H,22,23)/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WQVGOIFXLGEONE-INIZCTEOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.15762283 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H23NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)O)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)O)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 369.15762283 27 1 1 0 0 0 0 0 1 -1