5360241 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 8 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 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 23 23 23 9 18 7 37 13 42 21 23 8 16 19 7 9 10 11 8 12 14 24 13 25 16 26 27 17 18 15 28 29 15 30 17 31 32 33 34 35 36 20 21 38 39 40 22 41 22 43 44 45 46 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 6 7 9 10 11 1 1 7 2 6 8 12 1 1 8 5 7 14 24 1 1 9 1 13 6 25 2 1 13 3 15 9 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 46 2.2314 5.1561 2 2 6.1607 3.6897 4.5133 5.337 2.866 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 5.6284 2.0496 4.376 3.6795 4.7254 5.1239 2.866 5.9476 5.549 3.2912 4.0882 6.184 5.4989 5.2638 6.3879 7.2641 7.2957 5.0503 2 3.6897 2.62 2 1.38 -0.1372 -1.9071 -2.5922 2.2122 -1.1411 -0.6655 -1.1411 -0.6655 -1.1411 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 -1.464 -1.3775 0.6366 0.2987 -2.6748 -1.9845 -2.7122 0.1779 0.8681 -3.0426 -3.0426 0.2157 0.6449 -2.5177 -2.2955 -2.3271 -1.4509 2.0222 -3.2122 2.8077 3.2122 3.8322 3.2122 5 5 6 5 8 8 6 8 8 8 8 6 7 8 9 11 11 13 17 18 20 21 10 2 24 25 17 18 3 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 515 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371E07A38000000000000000000000000000001200000003C60C1000000160048F10000001E00000800000E7CE198063206830006008002204200000208002020000888000E88880F362284B11B867822A5C0119BA807F0F0FF0FA000010000184000D20006900034A000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>R</I>,4<I>a</I><I>S</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-9-methoxy-3-methyl-1,2,4,5,6,7,7<I>a</I>,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4<I>a</I>,7-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4R,4aS,7S,7aR,12bS)-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H23NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)11(20)5-6-18(17,21)13(19)9-10/h3-4,11,13,16,20-21H,5-9H2,1-2H3/t11-,13+,16-,17-,18+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LHTAJTFGGUDLRH-QMVVXIJUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.16270821 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H23NO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC23C4C(CCC2(C1CC5=C3C(=C(C=C5)OC)O4)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 62.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.16270821 23 5 5 0 0 0 0 0 1 -1