1.0 2020-04-02 17:33:54 UTC 2020-04-02 17:33:55 UTC FDB097211 2-alpha-hydroxy-3-beta-{[(2Z)-3-phenyl-1-oxo-2-propenyl]oxy}olean-12-en-28-oic acid C7H12ClN5 201.657 201.078123116 11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid 11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid CCN=C1NC(Cl)=NC(N1)=NCC InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) ODCWYMIRDDJXKW-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 Aromatic homopolycyclic compounds Carbonyl compounds Carboxylic acids Cinnamic acid esters Cyclic alcohols and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Secondary alcohols Styrenes Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic homopolycyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Cinnamic acid ester Cinnamic acid or derivatives Cyclic alcohol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Styrene Triterpenoid logp 7.65 ALOGPS logs -6.44 ALOGPS solubility 2.18e-04 g/l ALOGPS logp 8.55 ChemAxon pka_strongest_acidic 4.74 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-phenylprop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid ChemAxon average_mass 201.657 ChemAxon mono_mass 201.078123116 ChemAxon smiles CCN=C1NC(Cl)=NC(N1)=NCC ChemAxon formula C7H12ClN5 ChemAxon inchi InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) ChemAxon inchikey ODCWYMIRDDJXKW-UHFFFAOYSA-N ChemAxon polar_surface_area 83.83 ChemAxon refractivity 174.55 ChemAxon polarizability 69.88 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 240874 Specdb::MsMs 240875 Specdb::MsMs 240876 Specdb::MsMs 242929 Specdb::MsMs 242930 Specdb::MsMs 242931 Apple Type 1 specific Malus pumila 283210 Milk (Cow) Type 2 specific 71.059984 252.0 0.00992 uM