5462328 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 47 48 49 50 8 8 8 8 8 7 6 6 6 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 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 20 20 21 21 22 23 24 25 25 25 26 27 27 27 10 18 16 24 22 26 24 26 9 14 20 8 10 11 12 9 17 28 13 29 16 30 14 31 32 15 18 15 33 34 35 36 21 19 37 19 38 22 39 40 41 42 23 43 23 44 25 45 46 47 27 48 49 50 1 1 1 1 1 1 2 2 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 7 8 10 11 12 1 1 8 7 17 9 28 2 1 9 6 8 13 29 1 1 10 1 16 7 30 2 1 16 2 19 10 37 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 47 48 49 50 3.0974 2.866 2.866 3.732 3.7321 7.0267 4.5557 5.3794 6.203 3.732 5.1052 4.5557 6.203 6.4579 5.3794 3.732 5.3794 3.732 4.5557 7.7078 5.3794 3.732 4.5557 2.866 2 2.866 2 5.9257 6.4944 2.9156 5.242 4.5456 6.8136 6.4151 7.05 6.3649 3.732 5.9163 4.5557 7.2539 8.1302 8.1618 5.9163 4.5557 1.69 1.4631 2.31 2.31 1.4631 1.69 0.0528 -2.4021 2.4021 -3.9022 3.9022 -0.9511 -0.4755 -0.9511 -0.4755 -0.9511 0.2219 0.4755 0.4755 0.2219 0.9511 -1.9022 -1.9022 0.9511 -2.3777 -1.6832 1.9022 1.9022 2.3777 -3.4022 -3.9022 3.4022 3.9022 -1.6022 -1.274 -1.1875 0.8266 0.4887 0.3679 1.0581 0.4057 0.8349 -2.5222 -2.2122 -2.9977 -2.1055 -2.1371 -1.2609 2.2122 2.9977 -3.3652 -4.2122 -4.4391 4.4391 4.2122 3.3652 5 5 6 5 8 8 8 6 8 8 8 7 8 9 10 12 12 15 16 18 21 22 11 28 29 30 15 18 21 2 22 23 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 692 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07A38000000000000000000000000000001200000003C6081000000160048C10000001E00000000000F3CE19806320E83000400880220D208000208002020000888000E88880D262284B11B863A22A4C0118AA807B0F0FF0FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [(4R,4aR,7S,7aR,12bS)-9-acetoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 acetic acid [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] ethanoate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 acetic acid [(4R,4aR,7S,7aR,12bS)-9-acetoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] ester InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 GVGLGOZIDCSQPN-PVHGPHFFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 369.157623 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C21H23NO5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 369.41102 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC(=O)C)CCN3C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC(=O)C)CCN3C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 65.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 369.157623 27 5 5 0 0 0 0 0 1 1