1.0 2016-09-30 23:05:21 UTC 2020-04-22 15:12:31 UTC BMDB0003563 BMDB03563 Morphinone Didehydro-4,5-alpha-epoxy-3-hydroxy-17-methylmorphinan-6-one Didehydro-4,5-a-epoxy-3-hydroxy-17-methylmorphinan-6-one Didehydro-4,5-α-epoxy-3-hydroxy-17-methylmorphinan-6-one C17H17NO3 283.3218 283.120843415 (1S,5R,13R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-one morphinone 467-02-7 [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=CC2=O InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1 PFBSOANQDDTNGJ-YNHQPCIGSA-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. Organic compounds Alkaloids and derivatives Morphinans Morphinans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Azacyclic compounds Coumarans Cyclohexenones Hydrocarbon derivatives Isoquinolones and derivatives Organic oxides Organopnictogen compounds Oxacyclic compounds Phenanthrenes and derivatives Piperidines Tetralins Trialkylamines 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Amine 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 aliphatic amine Tertiary amine Tetralin Aromatic heteropolycyclic compounds Isoquinoline alkaloids morphinane alkaloid Solid logp 1.44 ALOGPS logs -1.91 ALOGPS logp 1.66 ChemAxon pka_strongest_acidic 10.1 ChemAxon pka_strongest_basic 8.46 ChemAxon iupac (1S,5R,13R,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraen-14-one ChemAxon average_mass 283.3218 ChemAxon mono_mass 283.120843415 ChemAxon smiles [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@H](C4)[C@]1([H])C=CC2=O ChemAxon formula C17H17NO3 ChemAxon inchi InChI=1S/C17H17NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,16,19H,6-8H2,1H3/t10-,11+,16-,17-/m0/s1 ChemAxon inchikey PFBSOANQDDTNGJ-YNHQPCIGSA-N ChemAxon polar_surface_area 49.77 ChemAxon refractivity 79.36 ChemAxon polarizability 29.34 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 4 ChemAxon donor_count 1 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 9644 Specdb::CMs 38631 Specdb::CMs 156388 Specdb::MsMs 287284 Specdb::MsMs 287285 Specdb::MsMs 287286 Specdb::MsMs 326089 Specdb::MsMs 326090 Specdb::MsMs 326091 Specdb::MsMs 2814095 Specdb::MsMs 2814096 Specdb::MsMs 2814097 Specdb::MsMs 2892117 Specdb::MsMs 2892118 Specdb::MsMs 2892119 Specdb::NmrOneD 28282 Specdb::NmrOneD 28283 Specdb::NmrOneD 28284 Specdb::NmrOneD 28285 Specdb::NmrOneD 28286 Specdb::NmrOneD 28287 Specdb::NmrOneD 28288 Specdb::NmrOneD 28289 Specdb::NmrOneD 28290 Specdb::NmrOneD 28291 Specdb::NmrOneD 28292 Specdb::NmrOneD 28293 Specdb::NmrOneD 28294 Specdb::NmrOneD 28295 Specdb::NmrOneD 28296 Specdb::NmrOneD 28297 Specdb::NmrOneD 28298 Specdb::NmrOneD 28299 Specdb::NmrOneD 28300 Specdb::NmrOneD 28301 FDB023197 4573586 C01735 5459823 16315 Morphinone C00051855 6955 Rapoport, Henry; Baker, Don R.; Reist, Helen N. Morphinone. Journal of Organic Chemistry (1957), 22 1489-92.