1.0 2016-10-03 18:22:30 UTC 2020-04-22 15:45:50 UTC BMDB0011662 BMDB11662 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylate 3-b-Hydroxy-4-b-methyl-5-a-cholest-7-ene-4-a-carboxylate 3-b-Hydroxy-4-b-methyl-5-a-cholest-7-ene-4-a-carboxylic acid 3-beta-Hydroxy-4-beta-methyl-5-alpha-cholest-7-ene-4-alpha-carboxylic acid 3-Β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carboxylate 3-Β-hydroxy-4-β-methyl-5-α-cholest-7-ene-4-α-carboxylic acid 3b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylic acid 3beta-Hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate b-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate beta-Hydroxy-4b-methyl-5a-cholest-7-ene-4a-carboxylate (1R,2R,5S,6S,7R,11R,15R)-5-Hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylate C29H48O3 444.6896 444.360345402 (1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid (1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid [H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@]2([H])[C@]1(C)CC[C@H](O)[C@@]2(C)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/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21?,22+,23+,24-,25+,27-,28-,29+/m1/s1 UQFZKTIHSICSPG-UACSBYDTSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 3-beta-hydroxysteroids 3-hydroxy delta-7-steroids 4-carboxy steroids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Delta-7-steroids Diterpenoids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 15-hydroxysteroid 3-beta-hydroxysteroid 3-hydroxy-delta-7-steroid 3-hydroxysteroid 4-carboxy steroid Alcohol Aliphatic homopolycyclic compound Beta-hydroxy acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cholesterol Cholesterol-skeleton Cyclic alcohol Delta-7-steroid Diterpenoid Hydrocarbon derivative Hydroxy acid Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid acid Aliphatic homopolycyclic compounds Solid logp 6.85 ALOGPS logs -6.05 ALOGPS logp 7.05 ChemAxon pka_strongest_acidic 4.59 ChemAxon pka_strongest_basic -3 ChemAxon iupac (1R,2R,5S,6S,7R,11R,15R)-5-hydroxy-2,6,15-trimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-6-carboxylic acid ChemAxon average_mass 444.6896 ChemAxon mono_mass 444.360345402 ChemAxon smiles [H][C@@]12CCC([C@H](C)CCCC(C)C)[C@@]1(C)CC[C@@]1([H])C2=CC[C@]2([H])[C@]1(C)CC[C@H](O)[C@@]2(C)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/h10,18-19,21-25,30H,7-9,11-17H2,1-6H3,(H,31,32)/t19-,21?,22+,23+,24-,25+,27-,28-,29+/m1/s1 ChemAxon inchikey UQFZKTIHSICSPG-UACSBYDTSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 131.2 ChemAxon polarizability 54.74 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 25332 Specdb::CMs 39751 Specdb::CMs 164555 Specdb::MsMs 178251 Specdb::MsMs 178252 Specdb::MsMs 178253 Specdb::MsMs 180567 Specdb::MsMs 180568 Specdb::MsMs 180569 Specdb::MsMs 2450296 Specdb::MsMs 2450297 Specdb::MsMs 2450298 Specdb::MsMs 2488413 Specdb::MsMs 2488414 Specdb::MsMs 2488415 C04840 59683991 53481018 FDB028353 18134