5462306 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 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 2 2 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 16 16 17 18 18 19 19 19 20 21 22 22 22 8 14 15 22 20 38 7 12 19 6 8 9 10 7 16 11 23 15 24 12 25 26 13 14 13 27 28 29 30 18 20 17 17 31 32 21 33 34 35 36 21 37 39 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 5 6 8 9 10 1 1 7 4 6 11 23 1 1 8 1 15 5 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 2.2314 2 2 6.1607 3.6897 4.5133 5.337 2.866 4.2392 3.6897 5.337 5.5918 4.5133 2.866 2.866 4.5133 3.6897 4.5133 6.8418 2.866 3.6897 2 5.3377 2.0496 4.376 3.6796 5.9476 5.549 6.184 5.4989 5.0503 3.6897 5.0503 6.3879 7.2641 7.2957 3.6897 2 1.38 2 2.62 0.2428 -2.2122 2.5922 -0.7611 -0.2855 -0.7611 -0.2855 -0.7611 0.4119 0.6655 0.6655 0.4119 1.1411 1.1411 -1.7122 -1.7122 -2.1877 2.0922 -1.4932 2.0922 2.5677 -3.2122 -1.1355 -0.9975 1.0166 0.6787 0.5579 1.2481 0.5957 1.0249 -2.0222 -2.8077 2.4021 -1.9155 -1.9471 -1.0709 3.1877 3.2122 -3.2122 -3.8322 -3.2122 5 6 5 8 8 8 8 8 8 5 7 8 10 10 13 14 18 20 9 23 24 13 14 18 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 571 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30000000000000000000000000000001200000003C6081000000160048C10000001E00000800000E3CE198063206830006008002204200008208002020000888000E88880D262286B11B867823A4C0118BB807B0F0FF0FA0000100001840005000068000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-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,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-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>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-7-methoxy-3-methyl-2,4,7<I>a</I>,13-tetrahydro-1<I>H</I>-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,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-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,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-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,7aR,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZKLXUUYLEHCAMF-UUWFMWQGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.13649347 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC23C4C(=CC=C2C1CC5=C3C(=C(C=C5)O)O4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)O)O4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 297.13649347 22 3 3 0 0 0 0 0 1 -1