1.0 2016-10-03 18:33:29 UTC 2020-04-22 15:48:49 UTC BMDB0012166 BMDB12166 4alpha-carboxy-5alpha-cholesta-8-en-3beta-ol 4a-Carboxy-5a-cholesta-8-en-3b-ol 4Α-carboxy-5α-cholesta-8-en-3β-ol 4a-Carboxy-5a-cholesta-8-en-3beta-ol 4alpha-Carboxy-5alpha-cholesta-8-en-3b-ol (2S,5S,6S,15R)-5-Hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylate C28H46O3 430.663 430.344695338 (2S,5S,6S,15R)-5-hydroxy-2,15-dimethyl-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-2,15-dimethyl-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@H](C1CC3)C(O)=O InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/t18?,20?,21?,23?,24-,25-,27+,28+/m0/s1 RODBXVVNKJCWQR-KLZNZPMLSA-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 4-carboxy steroids Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids 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 Cholesterol-skeleton Cyclic alcohol 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 6.20 ALOGPS logs -5.16 ALOGPS logp 6.45 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac (2S,5S,6S,15R)-5-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carboxylic acid ChemAxon average_mass 430.663 ChemAxon mono_mass 430.344695338 ChemAxon smiles CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H](C1CC3)C(O)=O ChemAxon formula C28H46O3 ChemAxon inchi InChI=1S/C28H46O3/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(26(30)31)24(29)14-16-28(23,5)22(19)13-15-27(20,21)4/h17-18,20-21,23-25,29H,6-16H2,1-5H3,(H,30,31)/t18?,20?,21?,23?,24-,25-,27+,28+/m0/s1 ChemAxon inchikey RODBXVVNKJCWQR-KLZNZPMLSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 126.44 ChemAxon polarizability 53.16 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 18512 Specdb::CMs 39844 Specdb::CMs 134111 Specdb::CMs 141845 Specdb::MsMs 307030 Specdb::MsMs 307031 Specdb::MsMs 307032 Specdb::MsMs 350863 Specdb::MsMs 350864 Specdb::MsMs 350865 Specdb::MsMs 2715523 Specdb::MsMs 2715524 Specdb::MsMs 2715525 Specdb::MsMs 2966520 Specdb::MsMs 2966521 Specdb::MsMs 2966522 25200718 FDB028820