1.0 2010-04-08 22:12:09 UTC 2019-11-26 03:12:29 UTC FDB015961 Romucosine B Alkaloid from Rollinia mucosa (biriba). Romucosine B is found in alcoholic beverages and fruits. Romucosine B C19H18ClNO4 359.804 359.092435776 methyl 14-chloro-15-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate methyl 14-chloro-15-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate 356048-24-3 COC(=O)N1CCC2=C(Cl)C(O)=C(OC)C3=C2C1CC1=C3C=CC=C1 InChI=1S/C19H18ClNO4/c1-24-18-15-11-6-4-3-5-10(11)9-13-14(15)12(16(20)17(18)22)7-8-21(13)19(23)25-2/h3-6,13,22H,7-9H2,1-2H3 FFSNCZHOAOMPLR-UHFFFAOYSA-N belongs to the class of organic compounds known as aporphines. These are quinoline alkaloids containing the dibenzo[de,g]quinoline ring system or a dehydrogenated derivative thereof. Aporphines Organic compounds Alkaloids and derivatives Aporphines Aromatic heteropolycyclic compounds Alkyl aryl ethers Anisoles Aryl chlorides Azacyclic compounds Benzoquinolines Carbonyl compounds Hydrocarbon derivatives Methylcarbamates Naphthols and derivatives Organic carbonic acids and derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds Phenanthrenes and derivatives Tetrahydroisoquinolines 2-naphthol Alkyl aryl ether Anisole Aporphine Aromatic heteropolycyclic compound Aryl chloride Aryl halide Azacycle Benzenoid Benzoquinoline Carbamic acid ester Carbonic acid derivative Carbonyl group Ether Hydrocarbon derivative Methylcarbamate Naphthalene Organic nitrogen compound Organic oxide Organic oxygen compound Organochloride Organohalogen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenanthrene Quinoline Tetrahydroisoquinoline logp 3.61 ALOGPS logs -4.10 ALOGPS solubility 2.85e-02 g/l ALOGPS logp 3.69 ChemAxon pka_strongest_acidic 8.3 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac methyl 14-chloro-15-hydroxy-16-methoxy-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,13,15-hexaene-10-carboxylate ChemAxon average_mass 359.804 ChemAxon mono_mass 359.092435776 ChemAxon smiles COC(=O)N1CCC2=C(Cl)C(O)=C(OC)C3=C2C1CC1=C3C=CC=C1 ChemAxon formula C19H18ClNO4 ChemAxon inchi InChI=1S/C19H18ClNO4/c1-24-18-15-11-6-4-3-5-10(11)9-13-14(15)12(16(20)17(18)22)7-8-21(13)19(23)25-2/h3-6,13,22H,7-9H2,1-2H3 ChemAxon inchikey FFSNCZHOAOMPLR-UHFFFAOYSA-N ChemAxon polar_surface_area 59 ChemAxon refractivity 95.17 ChemAxon polarizability 37.23 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11475 Specdb::CMs 45162 Specdb::CMs 134475 Specdb::CMs 142209 Specdb::MsMs 99780 Specdb::MsMs 99781 Specdb::MsMs 99782 Specdb::MsMs 164964 Specdb::MsMs 164965 Specdb::MsMs 164966 Specdb::MsMs 2846801 Specdb::MsMs 2846802 Specdb::MsMs 2846803 Specdb::MsMs 2862640 Specdb::MsMs 2862641 Specdb::MsMs 2862642 HMDB36989 #<Reference:0x000055ce31ea8b20> Alcoholic beverages Unknown generic Fruits Unknown generic