1.0 2016-10-03 18:33:27 UTC 2020-04-22 15:48:49 UTC BMDB0012165 BMDB12165 4alpha-carboxy-4beta-methyl-5alpha-cholesta-8-en-3beta-ol 4a-Carboxy-4b-methyl-5a-cholesta-8-en-3b-ol 4Α-carboxy-4β-methyl-5α-cholesta-8-en-3β-ol 4a-Carboxy-4beta-methyl-5a-cholesta-8-en-3beta-ol 4alpha-Carboxy-4b-methyl-5alpha-cholesta-8-en-3b-ol (2S,5S,6S,15R)-5-Hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylate C29H48O3 444.6896 444.360345402 (2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylic acid (2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylic acid CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C1CC3)C(O)=O InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/t19?,21?,22?,24?,25-,27+,28+,29-/m0/s1 GLCDBDRQLZKKOJ-XQTRBMGCSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids 3-beta-hydroxysteroids 4-carboxy steroids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cholesterols and derivatives Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 15-hydroxysteroid 3-beta-hydroxysteroid 3-hydroxysteroid 4-carboxy steroid Alcohol Aliphatic homopolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cholestane-skeleton Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxy acid Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid Steroid acid Triterpenoid Aliphatic homopolycyclic compounds Solid logp 6.82 ALOGPS logs -5.52 ALOGPS logp 7 ChemAxon pka_strongest_acidic 4.59 ChemAxon pka_strongest_basic -3 ChemAxon iupac (2S,5S,6S,15R)-5-hydroxy-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylic acid ChemAxon average_mass 444.6896 ChemAxon mono_mass 444.360345402 ChemAxon smiles CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(C1CC3)C(O)=O ChemAxon formula C29H48O3 ChemAxon inchi InChI=1S/C29H48O3/c1-18(2)8-7-9-19(3)21-11-12-22-20-10-13-24-28(5,23(20)14-16-27(21,22)4)17-15-25(30)29(24,6)26(31)32/h18-19,21-22,24-25,30H,7-17H2,1-6H3,(H,31,32)/t19?,21?,22?,24?,25-,27+,28+,29-/m0/s1 ChemAxon inchikey GLCDBDRQLZKKOJ-XQTRBMGCSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 130.94 ChemAxon polarizability 55.14 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 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 10696 Specdb::CMs 39843 Specdb::CMs 133140 Specdb::CMs 140874 Specdb::MsMs 289576 Specdb::MsMs 289577 Specdb::MsMs 289578 Specdb::MsMs 329026 Specdb::MsMs 329027 Specdb::MsMs 329028 Specdb::MsMs 2310689 Specdb::MsMs 2310690 Specdb::MsMs 2310691 Specdb::MsMs 2651171 Specdb::MsMs 2651172 Specdb::MsMs 2651173 25202944 FDB028819