5284569 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 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 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 12 13 13 14 15 15 15 17 18 18 18 19 19 20 21 22 22 22 8 17 16 20 22 7 13 18 6 8 9 10 7 11 23 12 24 16 25 13 26 27 14 17 15 28 29 14 30 31 32 33 19 16 34 35 20 36 37 38 21 39 21 40 41 42 43 1 1 2 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 1 1 1 2 1 1 1 1 1 1 5 6 8 9 10 1 1 6 5 11 7 23 2 1 7 4 6 12 24 1 1 8 1 16 5 25 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 2.2314 2 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 3.6897 2 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 3.6897 2.62 2 1.38 -0.4472 -2.9021 1.9022 -1.4511 -0.9755 -1.4511 -0.9755 -1.4511 -0.2781 -0.0245 -2.4021 -0.0245 -0.2781 0.4511 -2.8777 -2.4021 0.4511 -2.1832 1.4022 1.4022 1.8777 2.9021 -2.1022 -1.774 -1.6875 0.3266 -0.0113 -2.9848 -2.2945 -0.1321 0.5581 -0.0943 0.3349 -3.3526 -3.3526 -2.6055 -2.6371 -1.7609 1.7122 2.4977 2.9021 3.5222 2.9021 5 5 6 5 8 8 8 8 8 8 5 6 7 8 10 10 14 17 19 20 9 23 24 25 14 17 19 20 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.12.21 509 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 0 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 00000371E07A30000000000000000000000000000001200000003C60C1000000160048F10000001E00000000000F3CE198063206830004008802A05200020208002020000888014E88880D263284B11F863822A4C0118AA807B8FDFFDFA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2011.12.21 (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2011.12.21 (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2011.12.21 (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2011.12.21 (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2011.12.21 (4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one InChI Standard 1 1.0.4 InChI nist.gov 2011.12.21 InChI=1S/C18H21NO3/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/h3,6,11-12,17H,4-5,7-9H2,1-2H3/t11-,12+,17-,18-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2011.12.21 LLPOLZWFYMWNKH-CMKMFDCUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.12.21 2.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 299.152144 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 C18H21NO3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 299.36424 SMILES Canonical 1 1.7.6 OEChem openeye.com 2011.12.21 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)CC4 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)OC)O[C@H]3C(=O)CC4 Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.12.21 38.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 299.152144 22 4 4 0 0 0 0 0 1 3