1.0 2010-04-08 22:04:54 UTC 2018-05-28 22:10:07 UTC FDB001295 Austalide A Metabolite of Aspergillus ustus. Austalide A C28H36O9 516.58 516.23593275 13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-2-yl acetate 13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-2-yl acetate 81543-01-3 COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OC(C)=O)C34OC(CCC13C)(OC)OC4(C)C)O2 InChI=1S/C28H36O9/c1-14-17-13-33-23(30)20(17)22(31-7)16-11-18-25(5)9-10-27(32-8)36-24(3,4)28(25,37-27)19(34-15(2)29)12-26(18,6)35-21(14)16/h18-19H,9-13H2,1-8H3 JVCNHGXAVMINTN-UHFFFAOYSA-N belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring. Xanthenes Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 1,3-dioxolanes Alkyl aryl ethers Anisoles Carbonyl compounds Carboxylic acid esters Carboxylic acid orthoesters Dicarboxylic acids and derivatives Hydrocarbon derivatives Lactones Organic oxides Ortho esters Oxacyclic compounds Oxanes Oxepanes Phthalides Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Carbonyl group Carboxylic acid derivative Carboxylic acid ester Carboxylic acid orthoester Dicarboxylic acid or derivatives Ether Hydrocarbon derivative Isobenzofuranone Isocoumaran Lactone Meta-dioxolane Organic oxide Organic oxygen compound Organooxygen compound Ortho ester Orthocarboxylic acid derivative Oxacycle Oxane Oxepane Phthalide Xanthene logp 3.74 ALOGPS logs -5.05 ALOGPS solubility 4.64e-03 g/l ALOGPS melting_point Mp 212-214° logp 4.01 ChemAxon pka_strongest_acidic 15.19 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 13,20-dimethoxy-4,7,17,22,22-pentamethyl-11-oxo-5,10,21,23-tetraoxahexacyclo[18.2.1.0¹,¹⁷.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹²]tricosa-6(14),7,12-trien-2-yl acetate ChemAxon average_mass 516.58 ChemAxon mono_mass 516.23593275 ChemAxon smiles COC1=C2C(=O)OCC2=C(C)C2=C1CC1C(C)(CC(OC(C)=O)C34OC(CCC13C)(OC)OC4(C)C)O2 ChemAxon formula C28H36O9 ChemAxon inchi InChI=1S/C28H36O9/c1-14-17-13-33-23(30)20(17)22(31-7)16-11-18-25(5)9-10-27(32-8)36-24(3,4)28(25,37-27)19(34-15(2)29)12-26(18,6)35-21(14)16/h18-19H,9-13H2,1-8H3 ChemAxon inchikey JVCNHGXAVMINTN-UHFFFAOYSA-N ChemAxon polar_surface_area 98.75 ChemAxon refractivity 131.55 ChemAxon polarizability 54.37 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12285 Specdb::MsMs 93210 Specdb::MsMs 93211 Specdb::MsMs 93212 Specdb::MsMs 156942 Specdb::MsMs 156943 Specdb::MsMs 156944 Specdb::MsMs 2846735 Specdb::MsMs 2846736 Specdb::MsMs 2846737 Specdb::MsMs 2862658 Specdb::MsMs 2862659 Specdb::MsMs 2862660 HMDB30005 #<Reference:0x000055ce324d6ab0>