1.0 2010-04-08 22:05:21 UTC 2018-05-28 22:12:44 UTC FDB002402 Janthitrem E Production by Penicillium janthinellum. Tremorgenic mycotoxin. C37H49NO6 603.7881 603.355988305 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-hexaene-9,12,21-triol 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-hexaene-9,12,21-triol 90986-50-8 CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3 TVRIMSLYKUNOPS-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 Dialkyl ethers Heteroaromatic compounds Hydrocarbon derivatives Indanes Naphthalenes Organonitrogen compounds Organopnictogen compounds Oxacyclic compounds Polyols Pyrans Pyrroles Secondary alcohols Tertiary alcohols 3-alkylindole Alcohol Aromatic heteropolycyclic compound Azacycle Benzenoid Cyclic alcohol Dialkyl ether Ether Heteroaromatic compound Hydrocarbon derivative Indane Indole Indole or derivatives Naphthalene Naphthopyran Organic nitrogen compound Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Polyol Pyran Pyrrole Secondary alcohol Tertiary alcohol logp 4.69 ALOGPS logs -5.50 ALOGPS solubility 1.92e-03 g/l ALOGPS logp 3.49 ChemAxon pka_strongest_acidic 13.25 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 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-hexaene-9,12,21-triol ChemAxon average_mass 603.7881 ChemAxon mono_mass 603.355988305 ChemAxon smiles CC(C)(O)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O ChemAxon formula C37H49NO6 ChemAxon inchi InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3 ChemAxon inchikey TVRIMSLYKUNOPS-UHFFFAOYSA-N ChemAxon polar_surface_area 115.17 ChemAxon refractivity 171.06 ChemAxon polarizability 71.42 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 6 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 13610 Specdb::CMs 41976 Specdb::CMs 474956 Specdb::CMs 474957 Specdb::CMs 474958 Specdb::CMs 474959 Specdb::CMs 474960 Specdb::CMs 474961 Specdb::CMs 474962 Specdb::CMs 474963 Specdb::CMs 474964 Specdb::CMs 474965 Specdb::CMs 474966 Specdb::CMs 474967 Specdb::CMs 474968 Specdb::CMs 474969 Specdb::CMs 474970 Specdb::CMs 474971 Specdb::CMs 474972 Specdb::CMs 474973 Specdb::CMs 474974 Specdb::CMs 474975 Specdb::CMs 474976 Specdb::CMs 474977 Specdb::CMs 474978 Specdb::MsMs 49221 Specdb::MsMs 49222 Specdb::MsMs 49223 Specdb::MsMs 172434 Specdb::MsMs 172435 Specdb::MsMs 172436 Specdb::MsMs 2418118 Specdb::MsMs 2418119 Specdb::MsMs 2418120 Specdb::MsMs 2548459 Specdb::MsMs 2548460 Specdb::MsMs 2548461 HMDB30529 #<Reference:0x000055ce30647c70>