Compound: CORTODOXONE
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@](O)(C(=O)CO)CC4)(C)CC3)CC2)(C)CC1
InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N
Synonyms: CORTODOXONE, 11-Deoxycortisol, 152-58-9, Reichstein's substance S, 11-Deoxyhydrocortisone, 17,21-Dihydroxyprogesterone, Cortisol, 11-deoxy-, 11-Deoxy-17-hydroxycorticosterone, 11-deoxycortisone, 11-Desoxyhydrocortisone, 17alpha-Hydroxycortexone, 17-Hydroxy-11-deoxycorticosterone, Pregn-4-ene-3,20-dione, 17,21-dihydroxy-, 11-Desoxycortisone, SK&F 3050, 11-Desoxy-17-hydroxycorticosterone, NSC-18317, 11 Deoxycortisol, 17-alpha-Hydroxycortexone, 4-Pregnene-17alpha,21-diol-3,20-dione, Skf-3050, DTXSID8045642, WDT5SLP0HQ, Substance S, Reichstein's, SK&F-3050, DTXCID6025642, CHEBI:28324, (8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, 11 Desoxycortisol, 11 Desoxycortisone, Reichstein Substance S, NSC18317, (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-6-en-5-one, (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one, (8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta(a)phenanthren-3-one, RefChem:128112, 205-805-2, Reichsteins Substance S, Cortexolone, 11-Desoxycortisol, Reichstein S, Reichstein's compound S, 11-Deoxy Cortisol, 11-Dioxycortisol, Cortodoxona, MFCD00003662, 17,21-Dihydroxy-pregn-4-ene-3,20-dione, Cortifen, Cortodoxonum [INN-Latin], 17,21-Dihydroxy-4-pregnene-3,20-dione, 17.alpha.-Hydroxycortexone, Cortodoxona [INN-Spanish], SKF 3050, Corticosterone, 11-deoxy-17-hydroxy-, MLS000069440, Hydrocortisone EP Impurity F, Cortodoxone (USAN), (8R,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one, NCGC00021222-03, SMR000059123, 11-Desoxy-17.alpha.-hydroxycorticosterone, 4-Pregnene-17.alpha.,21-diol-3,20-dione, CORTODOXONE [USAN], 17.alpha.,21-Dihydroxypregn-4-ene-3,20-dione, 17alpha,21-Dihydroxy-4-pregnene-3,20-dione, Cortodoxonum, 17,21-Dihydroxypregn-4-ene-3,20-dione (Reichstein's Substance S), CAS-152-58-9, UNII-WDT5SLP0HQ, 17-hydroxydesoxycorticosterone, Cortodoxone [USAN:INN:BAN], Cortodoxone cortifen, Hydrocortisone Imp. F (EP); 17,21-Dihydroxypregn-4-ene-3,20-dione; Reichstein's Substance S; 11-Deoxycortisol; Cortexolone; Hydrocortisone Impurity F, EINECS 205-805-2, BRN 2511358, Cortodoxone (Standard), Opera_ID_1433, CORTODOXONE [INN], 11-Deoxycortisol;cortexolone;Reichstein's substance S, Lopac0_001040, SCHEMBL42590, 4-08-00-02913 (Beilstein Handbook Reference), MLS001333071, MLS001333072, CHEMBL253144, GTPL5100, MSK8525, HMS2234L16, HMS3263O21, Reichstein's substance S, >=98%, Tox21_110867, Tox21_501040, BDBM50423539, CMC_13429, EBC-85066, HY-77839R, LMST02030086, MSK8525-100A, s4775, AKOS015969740, MSK8525-1000A, Tox21_110867_1, CCG-205117, CS-5182, LP01040, SDCCGSBI-0051010.P002, NCGC00021222-04, NCGC00021222-05, NCGC00021222-06, NCGC00021222-07, NCGC00261725-01, (1R,3aS,3bR,9aR,9bS,11aS)-1-hydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, AS-56275, HY-77839, SY112017, 11-Deoxycortisol, 1mg/ml in Acetonitrile, 20-dione 17,21-Dihydroxypregn-4-ene-3, 17.ALPHA.,21-DIHYDROXYPROGESTERONE, EU-0101040, NS00010323, C05488, C72891, Cortexolone Solution in Acetonitrile, 100ug/mL, D03595, HYDROCORTISONE IMPURITY F [EP IMPURITY], R 0500, 11-DESOXY-17-HYDROXYCORTICOSTERONE [MI], 17alpha,21-dihydroxy-pregna-4-ene-3,20-dione, Cortexolone Solution in Acetonitrile, 1000ug/mL, F242196, SR-01000076100, 4-PREGNEN-17.ALPHA.,21-DIOL-3,20-DIONE, Q2064915, SR-01000076100-1, BRD-K32891457-001-15-5, BRD-K32891457-001-16-3, 17.ALPHA.,21-DIHYDROXY-4-PREGNEN-3,20-DIONE, .DELTA.4-PREGNENE-17.ALPHA.,21-DIOL-3,20-DIONE, 33BB233B-CC8F-413B-8901-3A73030BBA68, 11-Deoxycortisol (17,21-Dihydroxypregn-4-ene-3,20-dione), 17-(1-keto-2-hydroxyethyl)-4-androsten-17alpha, 21-ol-3-one, 17|A inverted exclamation mark,21-Dihydroxypregna-4-ene-3,20-dione, 11-Deoxycortisol (17,21-Dihydroxypregn-4-ene-3,20-dione) 1.0 mg/ml in Methanol, (8R,10R,13S,17R)-17-Hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-cyclopenta[a]phenanthren-3-one
Theoretical properties:
molecular_formula: C21H30O4
molecular_weight: 346.5 g/mol
exact_mass: 346.21440943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 215 °C
Descriptions:
pubchem: 11-deoxycortisol is a deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has a role as a mouse metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a deoxycortisol and a glucocorticoid.
chebi: A deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen.
chembl: CORTODOXONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: 11-Deoxycortisol, also known as cortodoxone (INN), cortexolone as well as 17α,21-dihydroxyprogesterone or 17α,21-dihydroxypregn-4-ene-3,20-dione, is an endogenous glucocorticoid steroid hormone, and a metabolic intermediate toward cortisol. It was first described by Tadeusz Reichstein in 1938 as Substance S, thus has also been referred to as Reichstein's Substance S or Compound S.