1.0 2010-04-08 22:13:25 UTC 2015-07-21 06:24:29 UTC FDB017976 O-Methylsomniferine Alkaloid from Papaver somniferum (opium poppy) O-Methylsomniferine C37H38N2O7 622.7068 622.26790158 (1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one (1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one 117611-62-8 COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@H](N3C)C2=C[C@@]3(O)[C@H]4CC6=CC=C(OC)C7=C6[C@@]3(CCN4C)[C@@H](O7)C2=O)[C@H]1O5 InChI=1S/C37H38N2O7/c1-38-13-12-36-29-19-7-10-25(43-4)32(29)46-34(36)30(40)20(16-37(36,41)27(38)15-19)23-17-35-21-8-11-26(44-5)33(35)45-31-24(42-3)9-6-18(28(31)35)14-22(21)39(23)2/h6-11,16,22-23,27,33-34,41H,12-15,17H2,1-5H3/t22-,23+,27-,33+,34+,35+,36+,37-/m1/s1 ZBLRQFTWSKSLFD-LKNBYEBDSA-N belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic. Morphinans Organic compounds Alkaloids and derivatives Morphinans Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Aralkylamines Azacyclic compounds Coumarans Cyclohexenones Hydrocarbon derivatives Isoquinolones and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Phenanthrenes and derivatives Piperidines Tertiary alcohols Tetralins Trialkylamines Alcohol Alkyl aryl ether Amine Anisole Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Coumaran Cyclohexenone Ether Hydrocarbon derivative Isoquinolone Ketone Morphinan Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenanthrene Piperidine Tertiary alcohol Tertiary aliphatic amine Tertiary amine Tetralin logp 2.84 ALOGPS logs -4.20 ALOGPS solubility 3.91e-02 g/l ALOGPS logp 2.41 ChemAxon pka_strongest_acidic 13.13 ChemAxon pka_strongest_basic 8.06 ChemAxon iupac (1S,5R,13R,17S)-15-[(1S,3S,5R,13R)-10,14-dimethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),14,16-pentaen-3-yl]-17-hydroxy-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one ChemAxon average_mass 622.7068 ChemAxon mono_mass 622.26790158 ChemAxon smiles COC1=CC=C2[C@H]3CC4=CC=C(OC)C5=C4[C@@]2(C[C@H](N3C)C2=C[C@@]3(O)[C@H]4CC6=CC=C(OC)C7=C6[C@@]3(CCN4C)[C@@H](O7)C2=O)[C@H]1O5 ChemAxon formula C37H38N2O7 ChemAxon inchi InChI=1S/C37H38N2O7/c1-38-13-12-36-29-19-7-10-25(43-4)32(29)46-34(36)30(40)20(16-37(36,41)27(38)15-19)23-17-35-21-8-11-26(44-5)33(35)45-31-24(42-3)9-6-18(28(31)35)14-22(21)39(23)2/h6-11,16,22-23,27,33-34,41H,12-15,17H2,1-5H3/t22-,23+,27-,33+,34+,35+,36+,37-/m1/s1 ChemAxon inchikey ZBLRQFTWSKSLFD-LKNBYEBDSA-N ChemAxon polar_surface_area 89.93 ChemAxon refractivity 173.18 ChemAxon polarizability 66.31 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12634 Specdb::CMs 45926 Specdb::CMs 547203 Specdb::CMs 547204 Specdb::CMs 547205 Specdb::CMs 792841 Specdb::MsMs 103134 Specdb::MsMs 103135 Specdb::MsMs 103136 Specdb::MsMs 169092 Specdb::MsMs 169093 Specdb::MsMs 169094 Specdb::MsMs 2822573 Specdb::MsMs 2822574 Specdb::MsMs 2822575 Specdb::MsMs 2860009 Specdb::MsMs 2860010 Specdb::MsMs 2860011 HMDB38586 #<Reference:0x000055ce305822e0>