1.0 2010-04-08 22:06:42 UTC 2025-11-18 22:59:20 UTC FDB005460 Calotropenol acetate Calotropenol acetate is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Calotropenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Calotropenol acetate can be found in fig, which makes calotropenol acetate a potential biomarker for the consumption of this food product. C32H52O2 468.7541 468.396730908 4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-docosahydropicen-3-yl acetate 4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-hexadecahydropicen-3-yl acetate CC1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1=C InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,23-27H,2,10-19H2,1,3-9H3 OEKBQFGXHADTCO-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 homopolycyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Triterpenoid logp 7.09 ALOGPS logs -6.68 ALOGPS solubility 9.87e-05 g/l ALOGPS logp 7.89 ChemAxon pka_strongest_basic -7 ChemAxon iupac 4,4,6a,6b,8a,11,14b-heptamethyl-12-methylidene-docosahydropicen-3-yl acetate ChemAxon average_mass 468.7541 ChemAxon mono_mass 468.396730908 ChemAxon smiles CC1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC34C)C2C1=C ChemAxon formula C32H52O2 ChemAxon inchi InChI=1S/C32H52O2/c1-20-12-15-29(6)18-19-31(8)23(27(29)21(20)2)10-11-25-30(7)16-14-26(34-22(3)33)28(4,5)24(30)13-17-32(25,31)9/h20,23-27H,2,10-19H2,1,3-9H3 ChemAxon inchikey OEKBQFGXHADTCO-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 140.06 ChemAxon polarizability 58.49 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 54030 Specdb::MsMs 54031 Specdb::MsMs 54032 Specdb::MsMs 131124 Specdb::MsMs 131125 Specdb::MsMs 131126 Specdb::MsMs 3601817 Specdb::MsMs 3601818 Specdb::MsMs 3601819 Specdb::MsMs 3601820 Specdb::MsMs 3601821 Specdb::MsMs 3601822 Fig Type 1 specific Ficus carica 3494