1.0 2010-04-08 22:14:26 UTC 2017-03-11 22:59:26 UTC FDB019556 xi-8-Acetonyldihydrosanguinarine Alkaloid from Papaver somniferum (opium poppy) C23H19NO5 389.4007 389.126322723 1-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl}propan-2-one 1-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl}propan-2-one 88588-10-7 37687-34-6 CN1C(CC(C)=O)C2=C(C=CC3=C2OCO3)C2=C1C1=CC3=C(OCO3)C=C1C=C2 InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3 ONEHMWWDDDSJBB-UHFFFAOYSA-N belongs to the class of organic compounds known as dihydrobenzophenanthridine alkaloids. These are alkaloids containing a dihydrobenzophenanthridine skeleton, which is a tetracyclic compound containing a benzene fused to a dihydrophenanthridine moiety. Dihydrobenzophenanthridine alkaloids Organic compounds Alkaloids and derivatives Benzophenanthridine alkaloids Dihydrobenzophenanthridine alkaloids Aromatic heteropolycyclic compounds Acetals Aralkylamines Azacyclic compounds Benzodioxoles Beta-amino ketones Dialkylarylamines Hydrocarbon derivatives Naphthalenes Organic oxides Organopnictogen compounds Oxacyclic compounds Phenanthridines and derivatives Acetal Amine Aralkylamine Aromatic heteropolycyclic compound Azacycle Benzenoid Benzodioxole Benzoquinoline Beta-aminoketone Carbonyl group Dialkylarylamine Dihydrobenzophenanthridine alkaloid skeleton Hydrocarbon derivative Ketone Naphthalene Organic nitrogen compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenanthridine Quinoline Tertiary aliphatic/aromatic amine Tertiary amine benzophenanthridine alkaloid logp 3.44 ALOGPS logs -4.03 ALOGPS solubility 3.66e-02 g/l ALOGPS melting_point Mp 194-195.5° logp 3.82 ChemAxon pka_strongest_acidic 18.61 ChemAxon pka_strongest_basic 1.85 ChemAxon iupac 1-{24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0²,¹⁰.0⁴,⁸.0¹⁴,²².0¹⁷,²¹]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl}propan-2-one ChemAxon average_mass 389.4007 ChemAxon mono_mass 389.126322723 ChemAxon smiles CN1C(CC(C)=O)C2=C(C=CC3=C2OCO3)C2=C1C1=CC3=C(OCO3)C=C1C=C2 ChemAxon formula C23H19NO5 ChemAxon inchi InChI=1S/C23H19NO5/c1-12(25)7-17-21-14(5-6-18-23(21)29-11-26-18)15-4-3-13-8-19-20(28-10-27-19)9-16(13)22(15)24(17)2/h3-6,8-9,17H,7,10-11H2,1-2H3 ChemAxon inchikey ONEHMWWDDDSJBB-UHFFFAOYSA-N ChemAxon polar_surface_area 57.23 ChemAxon refractivity 106.17 ChemAxon polarizability 41.22 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17162 Specdb::CMs 152711 Specdb::MsMs 45147 Specdb::MsMs 45148 Specdb::MsMs 45149 Specdb::MsMs 134901 Specdb::MsMs 134902 Specdb::MsMs 134903 Specdb::MsMs 2699611 Specdb::MsMs 2699612 Specdb::MsMs 2699613 Specdb::MsMs 3006069 Specdb::MsMs 3006070 Specdb::MsMs 3006071 HMDB39896 #<Reference:0x000055ce32348680>