44592945 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 7 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 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 19 19 19 20 21 21 22 22 23 25 25 25 26 26 26 16 23 25 24 26 6 14 19 6 16 18 7 8 10 12 15 9 11 27 13 17 28 11 29 30 31 32 16 33 34 14 35 36 37 38 20 39 18 21 22 20 40 41 42 23 43 24 44 24 45 46 47 48 49 50 2 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 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 6 4 5 7 8 3 1 7 6 10 12 15 1 1 8 6 9 11 27 1 1 9 8 13 17 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 4.0157 3.3957 2.6118 7.5042 5.6564 6.5803 6.4997 6.2142 6.5803 7.1449 7.023 5.5329 7.5042 7.8868 7.2984 5.0127 5.6564 5.2737 8.3164 8.2129 5.0351 4.2432 4.0014 3.6028 3.7819 2 5.7394 6.5803 7.5022 7.7232 7.6384 7.2454 4.9734 5.7397 8.1188 7.5851 8.3787 8.3787 7.2269 8.913 8.585 8.7133 5.279 4.0126 4.3538 4.0214 3.21 2.4904 1.6207 1.5096 -1.8319 2.2005 0.3081 -1.151 -1.151 -1.5337 -2.5245 -0.2271 1.0794 -1.7759 -0.7951 -2.7557 0.6967 -0.2271 -3.1229 -1.9086 0.6967 -0.2271 -1.7308 -2.7233 1.5328 -0.379 1.4048 0.4425 3.1229 1.0991 0.1715 1.9294 -2.2826 -1.5523 -0.8704 -0.2164 -3.0228 -3.3402 0.7777 1.3114 -0.6046 0.1503 -3.7388 -1.8997 -1.1719 -3.0893 2.1028 -0.9545 2.8834 3.6948 3.3624 1.4784 1.5895 0.7198 3 5 5 8 8 8 8 8 8 6 7 9 17 17 18 21 22 23 8 10 28 18 21 22 23 24 24 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 680 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30000000000000000000000000000001E20000003C5881000000162C58B10000001E00000000000F0CC1980633C6830004008802255250008208002122000888010EEC888D2632C4B19B84302A6EC51BCAE827BCD8F38FA0400102000240004080020400048001000001000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8R,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8R,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]heneicosa-2,9,11,13-tetraen-21-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,8<I>R</I>,17<I>R</I>)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.0<SUP>1,16</SUP>.0<SUP>5,16</SUP>.0<SUP>8,17</SUP>.0<SUP>9,14</SUP>]henicosa-2,9,11,13-tetraen-21-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8R,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8R,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]henicosa-2,9,11,13-tetraen-21-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,8R,17R)-11,12-dimethoxy-5,15-diazahexacyclo[13.4.2.01,16.05,16.08,17.09,14]heneicosa-2,9,11,13-tetraen-21-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H24N2O3/c1-25-17-10-14-13-5-9-22-8-3-6-20-7-4-15(13)21(20,22)23(19(24)12-20)16(14)11-18(17)26-2/h3,6,10-11,13,15H,4-5,7-9,12H2,1-2H3/t13-,15+,20-,21?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BOPPUHZKIKFBHH-BTMSGPRDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.17869263 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H24N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)C3CCN4CC=CC56C4(C3CC5)N2C(=O)C6)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C2C(=C1)[C@@H]3CCN4CC=C[C@]56C4([C@@H]3CC5)N2C(=O)C6)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.17869263 26 4 3 1 0 0 0 0 1 -1