1.0 2010-04-08 22:15:03 UTC 2018-05-29 01:46:46 UTC FDB020483 Janthitrem C Production by Penicillium janthinellum. Tremorgenic mycotoxin Janthitrem C C37H47NO4 569.7734 569.350508997 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-diol 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-diol 73561-91-8 CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3 HVLXXQDJGPKVMK-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 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 Pyran Pyrrole Secondary alcohol Tertiary alcohol logp 6.22 ALOGPS logs -6.17 ALOGPS solubility 3.86e-04 g/l ALOGPS logp 5.65 ChemAxon pka_strongest_acidic 13.43 ChemAxon pka_strongest_basic -3.4 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-diol ChemAxon average_mass 569.7734 ChemAxon mono_mass 569.350508997 ChemAxon smiles CC(=C)C1OC2CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC3(O)C2=CC1O ChemAxon formula C37H47NO4 ChemAxon inchi InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3 ChemAxon inchikey HVLXXQDJGPKVMK-UHFFFAOYSA-N ChemAxon polar_surface_area 74.71 ChemAxon refractivity 167.74 ChemAxon polarizability 69.14 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 13016 Specdb::MsMs 13017 Specdb::MsMs 13018 Specdb::MsMs 19688 Specdb::MsMs 19689 Specdb::MsMs 19690 Specdb::MsMs 2662549 Specdb::MsMs 2662550 Specdb::MsMs 2662551 Specdb::MsMs 3015534 Specdb::MsMs 3015535 Specdb::MsMs 3015536 Specdb::CMs 11871 Specdb::CMs 46903 Specdb::CMs 282338 Specdb::CMs 367086 Specdb::CMs 367087 Specdb::CMs 367088 Specdb::CMs 367089 Specdb::CMs 367090 Specdb::CMs 367091 Specdb::CMs 367092 Specdb::CMs 367093 Specdb::CMs 367094 Specdb::CMs 367095 Specdb::CMs 367096 HMDB40684 #<Reference:0x000055ce315d5bb0>