1.0 2010-04-08 22:05:21 UTC 2018-05-28 22:12:44 UTC FDB002401 Janthitrem B Production by Penicillium janthinellum. Tremorgenic mycotoxin. Janthitrem B C37H47NO5 585.7728 585.345423619 2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 73561-90-7 CC(=C)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/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3 FYYNBFCZCKFSKS-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 5.29 ALOGPS logs -5.66 ALOGPS solubility 1.27e-03 g/l ALOGPS logp 4.46 ChemAxon pka_strongest_acidic 13.3 ChemAxon pka_strongest_basic -3.3 ChemAxon iupac 2,3,23,23,25,25-hexamethyl-8-(prop-1-en-2-yl)-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 585.7728 ChemAxon mono_mass 585.345423619 ChemAxon smiles CC(=C)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 C37H47NO5 ChemAxon inchi InChI=1S/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3 ChemAxon inchikey FYYNBFCZCKFSKS-UHFFFAOYSA-N ChemAxon polar_surface_area 94.94 ChemAxon refractivity 169.16 ChemAxon polarizability 70.04 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 52626 Specdb::MsMs 52627 Specdb::MsMs 52628 Specdb::MsMs 170073 Specdb::MsMs 170074 Specdb::MsMs 170075 Specdb::MsMs 2667541 Specdb::MsMs 2667542 Specdb::MsMs 2667543 Specdb::MsMs 3013865 Specdb::MsMs 3013866 Specdb::MsMs 3013867 Specdb::CMs 18654 Specdb::CMs 282765 Specdb::CMs 410152 Specdb::CMs 410153 Specdb::CMs 410154 Specdb::CMs 410155 Specdb::CMs 410156 Specdb::CMs 410157 Specdb::CMs 410158 Specdb::CMs 410159 Specdb::CMs 410160 Specdb::CMs 410161 Specdb::CMs 410162 Specdb::CMs 410163 Specdb::CMs 410164 Specdb::CMs 410165 Specdb::CMs 410166 Specdb::CMs 410167 Specdb::CMs 410168 Specdb::CMs 410169 Specdb::CMs 410170 Specdb::CMs 410171 Specdb::CMs 410172 Specdb::CMs 410173 Specdb::CMs 410174 HMDB30528 #<Reference:0x000055ce316df330>