5492874 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 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 14 15 16 17 17 17 18 18 19 20 20 21 7 16 19 42 6 12 17 5 7 8 9 6 10 22 11 23 15 24 12 25 26 13 16 14 27 28 13 29 30 31 32 18 15 33 34 20 19 35 36 37 21 38 21 39 40 41 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 2 2 1 1 1 2 1 1 1 1 1 4 5 7 8 9 1 1 5 4 10 6 22 2 1 6 3 5 11 23 1 1 7 1 15 4 24 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 2.2314 2 6.1607 3.6897 4.5133 5.337 2.866 4.2392 3.6897 4.5133 5.337 5.5918 4.5133 3.6897 2.866 2.866 6.8418 4.5133 2.866 2 3.6897 5.0597 5.6284 2.0496 4.376 3.6795 4.7254 5.1239 5.9476 5.549 6.184 5.4989 3.2912 4.0882 6.3879 7.2641 7.2957 5.0503 1.4631 2 3.6897 2 -0.2572 2.0922 -1.2611 -0.7855 -1.2611 -0.7855 -1.2611 -0.0881 0.1655 -2.2122 0.1655 -0.0881 0.6411 -2.6877 -2.2122 0.6411 -1.9932 1.5922 1.5922 -2.7122 2.0677 -1.9122 -1.584 -1.4975 0.5166 0.1787 -2.7948 -2.1045 0.0579 0.7481 0.0957 0.5249 -3.1626 -3.1626 -2.4155 -2.4471 -1.5709 1.9022 -2.4021 -3.3322 2.6877 2.7122 5 5 6 5 8 8 8 8 8 8 4 5 6 7 9 9 13 16 18 19 8 22 23 24 13 16 18 19 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 492 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001200000003C60C1000000160048F10000001E00000800000F3CE198063206830006008002204200000208002020000888000E88880D262286B11B867823A4C0118BB807B0F0F70FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7aS,12bS)-3-methyl-7-methylene-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7aS,12bS)-3-methyl-7-methylene-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>R</I>,4<I>a</I><I>R</I>,7<I>a</I><I>S</I>,12<I>b</I><I>S</I>)-3-methyl-7-methylidene-1,2,4,4<I>a</I>,5,6,7<I>a</I>,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7aS,12bS)-3-methyl-7-methylidene-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7aS,12bS)-3-methyl-7-methylidene-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aR,7aS,12bS)-3-methyl-7-methylene-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H21NO2/c1-10-3-5-12-13-9-11-4-6-14(20)16-15(11)18(12,17(10)21-16)7-8-19(13)2/h4,6,12-13,17,20H,1,3,5,7-9H2,2H3/t12-,13+,17-,18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LBCZKDPFDXFDTN-GGNLRSJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 283.157228913 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H21NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 283.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(=C)CC4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=C)CC4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 32.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 283.157228913 21 4 4 0 0 0 0 0 1 -1