1.0 2010-04-08 22:05:21 UTC 2018-05-28 22:12:44 UTC FDB002403 Janthitrem F Production by Penicillium janthinellum. Tremorgenic mycotoxin. 10-0-Acetyljanthitrem E Janthitrem e monoacetate Janthitrem F C39H51NO7 645.8247 645.366552991 12,21-dihydroxy-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 12,21-dihydroxy-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 90986-52-0 CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3 SHMYDSYGDWIPKT-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 Secondary alcohols 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 Secondary alcohol Tertiary alcohol logp 5.53 ALOGPS logs -5.94 ALOGPS solubility 7.44e-04 g/l ALOGPS logp 3.94 ChemAxon pka_strongest_acidic 13.44 ChemAxon pka_strongest_basic -3.1 ChemAxon iupac 12,21-dihydroxy-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 645.8247 ChemAxon mono_mass 645.366552991 ChemAxon smiles CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5C(O)C6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O ChemAxon formula C39H51NO7 ChemAxon inchi InChI=1S/C39H51NO7/c1-19(41)45-29-17-26-28(46-33(29)35(4,5)43)11-12-37(8)38(9)20(10-13-39(26,37)44)14-24-22-15-23-21(16-27(22)40-32(24)38)25-18-34(2,3)47-36(6,7)30(25)31(23)42/h15-18,20,28-31,33,40,42-44H,10-14H2,1-9H3 ChemAxon inchikey SHMYDSYGDWIPKT-UHFFFAOYSA-N ChemAxon polar_surface_area 121.24 ChemAxon refractivity 180.21 ChemAxon polarizability 75.74 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14290 Specdb::CMs 635773 Specdb::CMs 635774 Specdb::CMs 635775 Specdb::CMs 635776 Specdb::CMs 635777 Specdb::CMs 635778 Specdb::CMs 635779 Specdb::CMs 635780 Specdb::CMs 635781 Specdb::CMs 635782 Specdb::CMs 635783 Specdb::CMs 635784 Specdb::CMs 635785 Specdb::CMs 635786 Specdb::CMs 635787 Specdb::CMs 635788 Specdb::CMs 635789 Specdb::CMs 635790 Specdb::CMs 635791 Specdb::CMs 635792 Specdb::CMs 635793 Specdb::CMs 635794 Specdb::CMs 635795 Specdb::CMs 635796 Specdb::MsMs 102534 Specdb::MsMs 102535 Specdb::MsMs 102536 Specdb::MsMs 168372 Specdb::MsMs 168373 Specdb::MsMs 168374 Specdb::MsMs 2323963 Specdb::MsMs 2323964 Specdb::MsMs 2323965 Specdb::MsMs 2615532 Specdb::MsMs 2615533 Specdb::MsMs 2615534 HMDB30530 #<Reference:0x000055ce31a91c08>