1.0 2016-09-30 23:19:21 UTC 2020-04-22 15:16:35 UTC BMDB0005943 BMDB05943 5b-Pregnanediol a C21-Steroid 5beta-Pregnanediol C21H36 288.5105 288.281701152 14-ethyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane pregnane CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3 JWMFYGXQPXQEEM-UHFFFAOYSA-N belongs to the class of organic compounds known as pregnane steroids. These are steroids with a structure based on the 21-carbon pregnane skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Pregnane steroids Polycyclic hydrocarbons Saturated hydrocarbons Aliphatic homopolycyclic compound Hydrocarbon Polycyclic hydrocarbon Pregnane-skeleton Saturated hydrocarbon Aliphatic homopolycyclic compounds Solid logp 6.69 ALOGPS logs -7.32 ALOGPS logp 6.55 ChemAxon iupac 14-ethyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane ChemAxon average_mass 288.5105 ChemAxon mono_mass 288.281701152 ChemAxon smiles CCC1CCC2C3CCC4CCCCC4(C)C3CCC12C ChemAxon formula C21H36 ChemAxon inchi InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3 ChemAxon inchikey JWMFYGXQPXQEEM-UHFFFAOYSA-N ChemAxon polar_surface_area 0 ChemAxon refractivity 90.6 ChemAxon polarizability 37.61 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 0 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 18876 Specdb::CMs 121320 Specdb::CMs 122812 Specdb::MsMs 307924 Specdb::MsMs 307925 Specdb::MsMs 307926 Specdb::MsMs 351982 Specdb::MsMs 351983 Specdb::MsMs 351984 Specdb::MsMs 3408822 Specdb::MsMs 3408823 Specdb::MsMs 3408824 Specdb::MsMs 3408825 Specdb::MsMs 3408826 Specdb::MsMs 3408827 12029 FDB023790 61313 Wilson, Hildegard. Partition chromatography of the steroid hormones. Some principles of partition chromatography as applied to steroids. I. Column chromatographic methods for the analysis of neutral urinary steroid metabolites. II. Procedure for the estimation of pregnanediol and pregnanetriol in urine. III. Comments on pregnanediol and pregnanetriol. Lipids and Steroid Hormones in Clin. Med., Proc. Appl. Seminar, Washington, D.C. (F. William Sunderman and F. William Sunderman, Jr., editors. J. B. Lippincott Co.) (1960), Volume Date 1959, 123-7,128-37,138-9,139-40.