1.0 2010-04-08 22:04:56 UTC 2018-05-28 23:05:46 UTC FDB001346 Isoaustin Mycotoxin from of Penicillium diversum. 5-(Acetyloxy)-17-de(acetyloxy)austin, 9CI C27H32O9 500.5376 500.204632622 12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-4'-yl acetate 12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-4'-yl acetate 85066-64-4 CC1OC(=O)C23C(=C)C(C)(CC4=C(C)C5(C=CC(=O)OC5(C)C)C(CC24C)OC(C)=O)OC(=O)C13O InChI=1S/C27H32O9/c1-13-17-11-24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(17,7)12-18(34-16(4)28)25(13)10-9-19(29)35-22(25,5)6/h9-10,15,18,32H,2,11-12H2,1,3-8H3 SLCHGQPSMLGFMX-UHFFFAOYSA-N belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Tetracarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Aliphatic heteropolycyclic compounds Carbonyl compounds Delta valerolactones Dihydropyranones Enoate esters Furans Furopyrans Gamma butyrolactones Hydrocarbon derivatives Organic oxides Oxacyclic compounds Oxanes Tertiary alcohols Tetrahydrofurans Alcohol Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid ester Delta valerolactone Delta_valerolactone Dihydropyranone Enoate ester Furan Furopyran Gamma butyrolactone Hydrocarbon derivative Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Pyran Tertiary alcohol Tetracarboxylic acid or derivatives Tetrahydrofuran logp 2.55 ALOGPS logs -4.20 ALOGPS solubility 3.14e-02 g/l ALOGPS melting_point Mp 290° dec. logp 1.79 ChemAxon pka_strongest_acidic 10.79 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 12'-hydroxy-2,2,2',6',9',13'-hexamethyl-16'-methylidene-6,11',15'-trioxo-2,6-dihydro-10',14'-dioxaspiro[pyran-3,5'-tetracyclo[7.6.1.0¹,¹².0²,⁷]hexadecan]-6'-en-4'-yl acetate ChemAxon average_mass 500.5376 ChemAxon mono_mass 500.204632622 ChemAxon smiles CC1OC(=O)C23C(=C)C(C)(CC4=C(C)C5(C=CC(=O)OC5(C)C)C(CC24C)OC(C)=O)OC(=O)C13O ChemAxon formula C27H32O9 ChemAxon inchi InChI=1S/C27H32O9/c1-13-17-11-24(8)14(2)26(20(30)33-15(3)27(26,32)21(31)36-24)23(17,7)12-18(34-16(4)28)25(13)10-9-19(29)35-22(25,5)6/h9-10,15,18,32H,2,11-12H2,1,3-8H3 ChemAxon inchikey SLCHGQPSMLGFMX-UHFFFAOYSA-N ChemAxon polar_surface_area 125.43 ChemAxon refractivity 125.22 ChemAxon polarizability 49.87 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 19456 Specdb::CMs 41714 Specdb::MsMs 11420 Specdb::MsMs 11421 Specdb::MsMs 11422 Specdb::MsMs 18092 Specdb::MsMs 18093 Specdb::MsMs 18094 Specdb::MsMs 2690543 Specdb::MsMs 2690544 Specdb::MsMs 2690545 Specdb::MsMs 2988470 Specdb::MsMs 2988471 Specdb::MsMs 2988472 HMDB30043 #<Reference:0x000055ce307fe528>