5463907 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 22 20 45 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 41 42 43 44 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 11 8 23 2 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 5.0597 2.0496 5.6284 4.376 3.6796 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 3.6897 1.38 2 2.62 2 0.2428 -2.2122 2.5922 -0.7611 -0.2855 -0.7611 -0.7611 -0.2855 0.4119 0.6655 -1.7122 -1.7122 0.6655 -2.1877 0.4119 1.1411 1.1411 -1.4932 2.0922 2.0922 2.5677 -3.2122 -1.4122 -0.9975 -1.084 1.0166 0.6787 -2.2948 -1.6045 -2.3322 0.5579 1.2481 -2.6626 -2.6626 0.5957 1.0249 -1.9155 -1.9471 -1.0709 2.4021 3.1877 -3.2122 -3.8322 -3.2122 3.2122 5 5 5 6 8 8 6 8 8 8 8 5 6 7 8 10 10 12 16 17 19 20 9 23 24 25 16 17 2 19 20 21 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.12.21 471 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.12.21 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.12.21 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.12.21 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.12.21 00000371E07A30000000000000000000000000000001200000003C60C1000000160048F10000001E00000800000F3CE198063206830006008002204200000208002020000888000E88880D262286B11B867823A4C0118BB807B0F0FF0FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2011.12.21 (4R,4aR,7S,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-ol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2011.12.21 (4R,4aR,7S,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-ol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2011.12.21 (4R,4aR,7S,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-ol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2011.12.21 (4R,4aR,7S,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-ol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2011.12.21 (4R,4aR,7S,7aR,12bS)-7-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-ol InChI Standard 1 1.0.4 InChI nist.gov 2011.12.21 InChI=1S/C18H23NO3/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/h3,5,11-12,14,17,20H,4,6-9H2,1-2H3/t11-,12+,14-,17-,18-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2011.12.21 QKWBBJJDJIZUKM-XSSYPUMDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.12.21 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 301.167794 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 C18H23NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 301.38012 SMILES Canonical 1 1.7.6 OEChem openeye.com 2011.12.21 CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)OC SMILES Isomeric 1 1.7.6 OEChem openeye.com 2011.12.21 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)OC Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.12.21 41.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 301.167794 22 5 5 0 0 0 0 0 1 2