1.0 2016-09-30 23:06:10 UTC 2020-04-22 15:12:46 UTC BMDB0003822 BMDB03822 Cholesteryl acetate 2-Methylacetoacetate 2-Methyl-3-oxo-butyric acid 2-Methyl-3-oxo-butyrate 2Methyl-3-ketovalerate (+/-)-2-methyl-3-oxobutanoate (+/-)-2-methyl-3-oxobutanoic acid 2-Acetylpropionic acid 2-Methyl-3-ketobutyric acid 2-Methyl-3-oxo-butanoate 2-Methyl-3-oxo-butanoic acid 2-Methyl-3-oxobutanoate 2-Methyl-3-oxobutanoic acid 2-Methyl-3-oxobutyric acid 2-Methyl-acetoacetic acid 3-oxo-2-Methylbutyric acid a-Methylacetoacetic acid alpha-Methylacetoacetate alpha-Methylacetoacetic acid (-)-2-Methyl-3-oxobutanoic acid (2S)-2-Methyl-3-oxobutanoic acid (S)-2-Acetylpropionic acid (S)-2-Methyl-3-oxobutyric acid (±)-2-methyl-3-oxobutanoic acid 3-Keto-2-methylbutyrate 3-Keto-2-methylbutyric acid Α-methylacetoacetic acid (-)-Cholesteryl acetate (3b)-Cholest-5-en-3-ol acetate 3-Cholesteryl acetate 3b-Acetoxycholest-5-ene Cholest-5-en-3b-ol acetate Cholest-5-en-3b-yl acetate Cholesterin acetate Cholesterol 3-acetate Cholesterol 3b-acetate Cholesterol acetate (2R,5S,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetic acid Cholesteryl acetate Cholesteryl acetic acid C29H48O2 428.6902 428.36543078 (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate 76652-88-5 CC(C)CCC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(C)=O InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 XUGISPSHIFXEHZ-JUTJDYIZSA-N belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. Organic compounds Organic acids and derivatives Keto acids and derivatives Short-chain keto acids and derivatives Short-chain keto acids and derivatives 1,3-dicarbonyl compounds Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acids Hydrocarbon derivatives Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Beta-hydroxy ketone Beta-keto acid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Fatty acyl Hydrocarbon derivative Ketone Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Short-chain keto acid Aliphatic acyclic compounds Solid logp 7.40 ALOGPS logs -7.48 ALOGPS logp 7.55 ChemAxon pka_strongest_basic -7 ChemAxon iupac (2R,5S,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate ChemAxon average_mass 428.6902 ChemAxon mono_mass 428.36543078 ChemAxon smiles CC(C)CCC[C@@H](C)C1CCC2C3CC=C4C[C@H](CC[C@]4(C)C3CC[C@]12C)OC(C)=O ChemAxon formula C29H48O2 ChemAxon inchi InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10,19-20,23-27H,7-9,11-18H2,1-6H3/t20-,23+,24?,25?,26?,27?,28+,29-/m1/s1 ChemAxon inchikey XUGISPSHIFXEHZ-JUTJDYIZSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 129.77 ChemAxon polarizability 54.7 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 22893 Specdb::MsMs 316819 Specdb::MsMs 316820 Specdb::MsMs 316821 Specdb::MsMs 363187 Specdb::MsMs 363188 Specdb::MsMs 363189 FDB023226 24191898 150996 37079