1.0 2010-04-08 22:15:17 UTC 2018-05-29 01:48:27 UTC FDB020835 14alpha-Hydroxy-4beta-deoxypaxilline Metabolite of Penicillium paxilli and Acremonium lolii 14a-Hydroxy-4b-deoxypaxilline 7-Hydroxy-13-deoxypaxilline C27H33NO4 435.5552 435.240958549 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaen-8-one 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaen-8-one 157530-29-5 CC(C)(O)C1OC2(O)CCC3(C)C(CCC4CC5=C(NC6=CC=CC=C56)C34C)C2=CC1=O InChI=1S/C27H33NO4/c1-24(2,30)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,31)32-23/h5-8,14-15,18,23,28,30-31H,9-13H2,1-4H3 JFVYPWSFDLYZKB-UHFFFAOYSA-N belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Naphthopyrans Organic compounds Organoheterocyclic compounds Naphthopyrans Aromatic heteropolycyclic compounds 3-alkylindoles Azacyclic compounds Cyclic alcohols and derivatives Cyclic ketones Dihydropyranones Hemiacetals Heteroaromatic compounds Hydrocarbon derivatives Naphthalenes Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyrroles Tertiary alcohols 3-alkylindole Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Cyclic alcohol Cyclic ketone Dihydropyranone Hemiacetal Heteroaromatic compound Hydrocarbon derivative Indole Indole or derivatives Ketone Naphthalene Naphthopyran Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyran Pyrrole Tertiary alcohol logp 4.57 ALOGPS logs -5.63 ALOGPS solubility 1.02e-03 g/l ALOGPS logp 4.21 ChemAxon pka_strongest_acidic 11.43 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 5-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-6-oxa-23-azahexacyclo[12.10.0.0²,¹¹.0⁵,¹⁰.0¹⁶,²⁴.0¹⁷,²²]tetracosa-9,16(24),17,19,21-pentaen-8-one ChemAxon average_mass 435.5552 ChemAxon mono_mass 435.240958549 ChemAxon smiles CC(C)(O)C1OC2(O)CCC3(C)C(CCC4CC5=C(NC6=CC=CC=C56)C34C)C2=CC1=O ChemAxon formula C27H33NO4 ChemAxon inchi InChI=1S/C27H33NO4/c1-24(2,30)23-21(29)14-19-18-10-9-15-13-17-16-7-5-6-8-20(16)28-22(17)26(15,4)25(18,3)11-12-27(19,31)32-23/h5-8,14-15,18,23,28,30-31H,9-13H2,1-4H3 ChemAxon inchikey JFVYPWSFDLYZKB-UHFFFAOYSA-N ChemAxon polar_surface_area 82.55 ChemAxon refractivity 123.42 ChemAxon polarizability 49.82 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13446 Specdb::CMs 47047 Specdb::CMs 134250 Specdb::CMs 141984 Specdb::MsMs 295621 Specdb::MsMs 295622 Specdb::MsMs 295623 Specdb::MsMs 336670 Specdb::MsMs 336671 Specdb::MsMs 336672 Specdb::MsMs 2380500 Specdb::MsMs 2380501 Specdb::MsMs 2380502 Specdb::MsMs 2557749 Specdb::MsMs 2557750 Specdb::MsMs 2557751 HMDB40979 #<Reference:0x000055ce323db818>