1.0 2010-04-08 22:05:21 UTC 2018-05-28 22:12:44 UTC FDB002404 Janthitrem G Production by Penicillium janthinellum. Tremorgenic mycotoxin. Janthitrem G C39H51NO6 629.8253 629.371638369 12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate 12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate 90986-51-9 CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3 PGYSJEQVCATFBQ-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 Carbonyl compounds Carboxylic acid esters Cyclic alcohols and derivatives Dialkyl ethers Heteroaromatic compounds Hydrocarbon derivatives Indanes Monocarboxylic acids and derivatives Naphthalenes Organic oxides Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Pyrans Pyrroles Tertiary alcohols 3-alkylindole Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic alcohol Dialkyl ether Ether Heteroaromatic compound Hydrocarbon derivative Indane Indole Indole or derivatives Monocarboxylic acid or derivatives Naphthalene Naphthopyran Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Pyran Pyrrole Tertiary alcohol logp 6.16 ALOGPS logs -6.40 ALOGPS solubility 2.48e-04 g/l ALOGPS logp 5.12 ChemAxon pka_strongest_acidic 13.61 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate ChemAxon average_mass 629.8253 ChemAxon mono_mass 629.371638369 ChemAxon smiles CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O ChemAxon formula C39H51NO6 ChemAxon inchi InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3 ChemAxon inchikey PGYSJEQVCATFBQ-UHFFFAOYSA-N ChemAxon polar_surface_area 101.01 ChemAxon refractivity 178.79 ChemAxon polarizability 74.83 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21958 Specdb::CMs 582015 Specdb::CMs 582016 Specdb::CMs 582017 Specdb::CMs 582018 Specdb::CMs 582019 Specdb::CMs 582020 Specdb::CMs 582021 Specdb::CMs 582022 Specdb::CMs 582023 Specdb::CMs 582024 Specdb::CMs 582025 Specdb::CMs 582026 Specdb::CMs 793168 Specdb::MsMs 75384 Specdb::MsMs 75385 Specdb::MsMs 75386 Specdb::MsMs 135018 Specdb::MsMs 135019 Specdb::MsMs 135020 Specdb::MsMs 2815207 Specdb::MsMs 2815208 Specdb::MsMs 2815209 Specdb::MsMs 2893148 Specdb::MsMs 2893149 Specdb::MsMs 2893150 HMDB30531 #<Reference:0x000055ce31c6f160>