1.0 2020-04-02 17:36:21 UTC 2025-11-19 03:07:41 UTC FDB097239 Betulonic acid C30H46O3 454.695 454.344695341 (1R,2R,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid (1R,2R,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1 SLJTWDNVZKIDAU-SVAFSPIFSA-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 18-hydroxysteroids Carboxylic acids Cyclic ketones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxosteroids 18-hydroxysteroid 18-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic ketone Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Steroid Triterpenoid logp 5.81 ALOGPS logs -6.51 ALOGPS solubility 1.39e-04 g/l ALOGPS logp 7.2 ChemAxon pka_strongest_acidic 4.75 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac (1R,2R,8R,9R,10R,13R,14R,19R)-1,2,14,18,18-pentamethyl-17-oxo-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosane-5-carboxylic acid ChemAxon average_mass 454.695 ChemAxon mono_mass 454.344695341 ChemAxon smiles CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O ChemAxon formula C30H46O3 ChemAxon inchi InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30-/m0/s1 ChemAxon inchikey SLJTWDNVZKIDAU-SVAFSPIFSA-N ChemAxon polar_surface_area 54.37 ChemAxon refractivity 131.8 ChemAxon polarizability 53.9 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 241195 Specdb::MsMs 241196 Specdb::MsMs 241197 Specdb::MsMs 243250 Specdb::MsMs 243251 Specdb::MsMs 243252 Jujube Type 1 specific Ziziphus zizyphus 48393 Milk (Cow) Type 2 specific 199.885 450.0 0.54 uM