1.0 2010-04-08 22:13:25 UTC 2015-07-21 06:24:29 UTC FDB017975 Somniferine Alkaloid from Papaver somniferum (opium poppy) C36H36N2O7 608.6802 608.252251516 (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]-10,17-dihydroxy-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]-10,17-dihydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18),15-tetraen-14-one 117611-63-9 [H][C@]1(C[C@@]23[C@H]4OC5=C2C(C[C@@H](N1C)C3=CC=C4OC)=CC=C5OC)C1=C[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@@H](O5)C1=O InChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1 JQGBUIZIHWUPHT-CSVNJIPGSA-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 1-hydroxy-2-unsubstituted benzenoids 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 1-hydroxy-2-unsubstituted benzenoid 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 2.90 ALOGPS logs -3.65 ALOGPS solubility 1.35e-01 g/l ALOGPS logp 2.27 ChemAxon pka_strongest_acidic 7.46 ChemAxon pka_strongest_basic 10.75 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]-10,17-dihydroxy-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 608.6802 ChemAxon mono_mass 608.252251516 ChemAxon smiles [H][C@]1(C[C@@]23[C@H]4OC5=C2C(C[C@@H](N1C)C3=CC=C4OC)=CC=C5OC)C1=C[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3C)[C@@H](O5)C1=O ChemAxon formula C36H36N2O7 ChemAxon inchi InChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1 ChemAxon inchikey JQGBUIZIHWUPHT-CSVNJIPGSA-N ChemAxon polar_surface_area 100.93 ChemAxon refractivity 168.7 ChemAxon polarizability 64.03 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 9 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 88374 Specdb::MsMs 88375 Specdb::MsMs 88376 Specdb::MsMs 151083 Specdb::MsMs 151084 Specdb::MsMs 151085 Specdb::MsMs 2419794 Specdb::MsMs 2419795 Specdb::MsMs 2419796 Specdb::MsMs 2543261 Specdb::MsMs 2543262 Specdb::MsMs 2543263 Specdb::CMs 23532 Specdb::CMs 45925 Specdb::CMs 495227 Specdb::CMs 495228 Specdb::CMs 495229 Specdb::CMs 495230 Specdb::CMs 495231 Specdb::CMs 495232 Specdb::CMs 495233 Specdb::CMs 495234 Specdb::CMs 495235 Specdb::CMs 495236 Specdb::CMs 495237 Specdb::CMs 792301 HMDB38585 #<Reference:0x000055ce304f2a78>