1.0 2010-04-08 22:10:34 UTC 2019-11-26 03:08:04 UTC FDB013170 (3b,12a,13b)-3-Hydroxy-12-oxo-28,13-oleanolide 3-acetate Constituent of Rhodomyrtus tomentosa (hill gooseberry). (3b,12a,13b)-3-Hydroxy-12-oxo-28,13-oleanolide 3-acetate is found in fruits. (3b,12a,13b)-3-Hydroxy-12-oxo-28,13-oleanolide 3-acetate 3b-Acetoxy-12-oxo-28,13b-oleananolide C32H48O5 512.7205 512.350174646 4,5,9,9,13,20,20-heptamethyl-16,23-dioxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate 4,5,9,9,13,20,20-heptamethyl-16,23-dioxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate 35959-11-6 CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(=O)C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C InChI=1S/C32H48O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-22,24H,9-18H2,1-8H3 CWTOUABHZIFLIH-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds Alpha-acyloxy ketones Carboxylic acid esters Dicarboxylic acids and derivatives Gamma butyrolactones Hydrocarbon derivatives Ketones Organic oxides Oxacyclic compounds Oxepanes Tetrahydrofurans Aliphatic heteropolycyclic compound Alpha-acyloxy ketone Caprolactone Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dicarboxylic acid or derivatives Gamma butyrolactone Hydrocarbon derivative Ketone Lactone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxepane Tetrahydrofuran Triterpenoid logp 5.43 ALOGPS logs -6.85 ALOGPS solubility 7.17e-05 g/l ALOGPS melting_point Mp 287-289° logp 6.51 ChemAxon pka_strongest_acidic 18.39 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac 4,5,9,9,13,20,20-heptamethyl-16,23-dioxo-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]tetracosan-10-yl acetate ChemAxon average_mass 512.7205 ChemAxon mono_mass 512.350174646 ChemAxon smiles CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(=O)C24OC(=O)C5(CCC(C)(C)CC25)CCC34C)C1(C)C ChemAxon formula C32H48O5 ChemAxon inchi InChI=1S/C32H48O5/c1-19(33)36-24-10-11-28(6)20(27(24,4)5)9-12-29(7)21(28)17-23(34)32-22-18-26(2,3)13-15-31(22,25(35)37-32)16-14-30(29,32)8/h20-22,24H,9-18H2,1-8H3 ChemAxon inchikey CWTOUABHZIFLIH-UHFFFAOYSA-N ChemAxon polar_surface_area 69.67 ChemAxon refractivity 140.42 ChemAxon polarizability 59.3 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20373 Specdb::MsMs 68832 Specdb::MsMs 68833 Specdb::MsMs 68834 Specdb::MsMs 126954 Specdb::MsMs 126955 Specdb::MsMs 126956 Specdb::MsMs 3052673 Specdb::MsMs 3052674 Specdb::MsMs 3052675 Specdb::MsMs 3113915 Specdb::MsMs 3113916 Specdb::MsMs 3113917 HMDB34646 #<Reference:0x00007f08ac53a2d0> Fruits Unknown generic