6426647 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 8 8 8 7 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 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 20 21 22 22 22 7 17 12 41 20 22 8 15 18 6 7 9 10 8 11 23 12 24 13 25 15 26 27 16 17 14 28 29 14 30 16 31 32 33 34 35 36 19 20 37 38 39 21 40 21 42 43 44 45 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 5 6 7 9 10 1 1 6 5 8 11 23 3 1 7 1 12 5 24 2 1 8 4 6 13 25 1 1 12 2 14 7 30 2 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 2.2314 2 2 6.1607 3.6897 4.5133 2.866 5.337 4.2392 3.6897 4.5133 2.866 5.337 3.6897 5.5918 4.5133 2.866 6.8418 4.5133 2.866 3.6897 2 5.0503 2.0496 5.3377 4.376 3.6795 4.7254 5.1239 2.866 5.9476 5.549 3.2912 4.0882 6.184 5.4989 6.3879 7.2641 7.2957 5.0503 2 3.6897 2.62 2 1.38 -0.1372 -2.5922 2.2122 -1.1411 -0.6655 -1.1411 -1.1411 -0.6655 0.0319 0.2855 -2.0922 -2.0922 0.2855 -2.5677 0.0319 0.7611 0.7611 -1.8732 1.7122 1.7122 2.1877 3.2122 -1.4511 -1.3775 -1.5155 0.6366 0.2987 -2.6748 -1.9845 -2.7122 0.1779 0.8681 -3.0426 -3.0426 0.2157 0.6449 -2.2955 -2.3271 -1.4509 2.0222 -3.2122 2.8077 3.2122 3.8322 3.2122 5 3 5 6 8 8 6 8 8 8 8 5 6 7 8 10 10 12 16 17 19 20 9 11 24 25 16 17 2 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 471 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000000001200000003C60C1000000160048F10000001E00000800000F3CE198063206830006008002204200000208002020000888000E88880D362284B11B867822A4C0118BA807B0F0FF0FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-9-methoxy-3-methyl-2,4,4<I>a</I>,5,6,7,7<I>a</I>,13-octahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4R,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H23NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3,6,11-13,17,20H,4-5,7-9H2,1-2H3/t11?,12-,13+,17+,18+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RBOXVHNMENFORY-SQXROVMKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.16779360 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H23NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC[C@]23[C@@H]4[C@H](CCC2[C@H]1CC5=C3C(=C(C=C5)OC)O4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.16779360 22 5 4 1 0 0 0 0 1 -1