1.0 2026-09-21 20:38:02 UTC 2026-09-21 20:38:02 UTC FDB117061 pseudohypericin 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyl-octacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.12,10.03,8.04,25.019,27.021,26.014,28]octacosa-1(26),2,4(25),5,8,10,12,14(28),15(27),16,18,20,23-tridecaene-7,22-dione C30H16O9 520.449 520.079432095 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione CC1=CC(=O)C2=C(O)C3=C(O)C=C(O)C4=C3C3=C5C6=C4C(O)=CC(O)=C6C(O)=C4C(=O)C=C(CO)C(C1=C23)=C54 InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3 NODGUBIGZKATOM-UHFFFAOYSA-N belongs to the class of organic compounds known as benzopyrenes. These are organic compounds containing a benzene fused to a pyrene(benzo[def]phenanthrene) ring system. Benzopyrenes Organic compounds Benzenoids Pyrenes Benzopyrenes Aromatic homopolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids Anthracenes Aromatic alcohols Chrysenes Hydrocarbon derivatives Naphthols and derivatives Organic oxides Perylenequinones Phenanthrols Polyols Primary alcohols Triphenylenes Vinylogous acids 1-hydroxy-2-unsubstituted benzenoid 1-naphthol 2-naphthol Alcohol Anthracene Aromatic alcohol Aromatic homopolycyclic compound Benzo-a-pyrene Benzo-e-pyrene Chrysene Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Perylenequinone Phenanthrene Phenanthrol Polyol Primary alcohol Triphenylene Vinylogous acid logp 3.19 ALOGPS logs -4.57 ALOGPS solubility 1.41e-02 g/l ALOGPS logp 4.29 ChemAxon pka_strongest_acidic 6.65 ChemAxon pka_strongest_basic 3.57 ChemAxon iupac 9,11,13,16,18,20-hexahydroxy-5-(hydroxymethyl)-24-methyloctacyclo[13.11.1.1^{2,10}.0^{3,8}.0^{4,25}.0^{19,27}.0^{21,26}.0^{14,28}]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione ChemAxon average_mass 520.449 ChemAxon mono_mass 520.079432095 ChemAxon smiles CC1=CC(=O)C2=C(O)C3=C(O)C=C(O)C4=C3C3=C5C6=C4C(O)=CC(O)=C6C(O)=C4C(=O)C=C(CO)C(C1=C23)=C54 ChemAxon formula C30H16O9 ChemAxon inchi InChI=1S/C30H16O9/c1-7-2-9(32)19-23-15(7)16-8(6-31)3-10(33)20-24(16)28-26-18(12(35)5-14(37)22(26)30(20)39)17-11(34)4-13(36)21(29(19)38)25(17)27(23)28/h2-5,31,34-39H,6H2,1H3 ChemAxon inchikey NODGUBIGZKATOM-UHFFFAOYSA-N ChemAxon polar_surface_area 175.75 ChemAxon refractivity 142.68 ChemAxon polarizability 51.97 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 960168 Specdb::CMs 960169 Specdb::CMs 960170 Specdb::CMs 960171 Specdb::CMs 960172 Specdb::CMs 960173 Specdb::CMs 960174 Specdb::CMs 960175 Specdb::CMs 960176 Specdb::CMs 960177 Specdb::CMs 960178 Specdb::CMs 960179 Specdb::CMs 960180 Specdb::CMs 960181 Specdb::CMs 960182 Specdb::CMs 960183 Specdb::CMs 960184 Specdb::CMs 960185 Specdb::CMs 960186 Specdb::CMs 960187 Specdb::CMs 960188 Specdb::CMs 960189 Specdb::CMs 960190 Specdb::CMs 960191 Specdb::CMs 960192