1.0 2010-04-08 22:11:58 UTC 2019-11-26 03:12:00 UTC FDB015659 ent-17-Acetoxy-16b-kauran-19-al Isolated from Annona squamosa (sugar apple). ent-17-Acetoxy-16b-kauran-19-al is found in fruits. 16b-Hydro-17-acetoxy-ent-kauran-19-al 17-Acetoxy-16-kauran-19-al 17-Hydroxy-16-kauran-19-al 17-acetate ent-16b-17-Acetoxy-16-kauran-19-al ent-17-Acetoxy-16b-kauran-19-al C22H34O3 346.5036 346.250794954 {5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl acetate {5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl acetate 41756-46-1 CC(=O)OCC1CC23CC1CCC2C1(C)CCCC(C)(C=O)C1CC3 InChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3 AXCCTUATUTWPBD-UHFFFAOYSA-N belongs to the class of organic compounds known as kaurane diterpenoids. These are diterpene alkaloids with a structure that is based on the kaurane skeleton. Kaurane is a tetracyclic compound that arises by cyclisation of a pimarane precursor followed by rearrangement. It possesses a [3,2,1]-bicyclic ring system with C15-C16 bridge connected to C13, forming the five-membered ring D. Kaurane diterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Diterpenoids Aliphatic homopolycyclic compounds Aldehydes Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aldehyde Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Kaurane diterpenoid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 3.96 ALOGPS logs -6.40 ALOGPS solubility 1.38e-04 g/l ALOGPS logp 4.08 ChemAxon pka_strongest_basic -6.7 ChemAxon iupac {5-formyl-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecan-14-yl}methyl acetate ChemAxon average_mass 346.5036 ChemAxon mono_mass 346.250794954 ChemAxon smiles CC(=O)OCC1CC23CC1CCC2C1(C)CCCC(C)(C=O)C1CC3 ChemAxon formula C22H34O3 ChemAxon inchi InChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3 ChemAxon inchikey AXCCTUATUTWPBD-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 97.66 ChemAxon polarizability 40.42 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24113 Specdb::CMs 134323 Specdb::CMs 142057 Specdb::MsMs 6854 Specdb::MsMs 6855 Specdb::MsMs 6856 Specdb::MsMs 13526 Specdb::MsMs 13527 Specdb::MsMs 13528 Specdb::MsMs 2776340 Specdb::MsMs 2776341 Specdb::MsMs 2776342 Specdb::MsMs 2901651 Specdb::MsMs 2901652 Specdb::MsMs 2901653 HMDB36722 #<Reference:0x000055ce320b95e0> Fruits Unknown generic