Basic information
- CAS
1171-81-9- Standard SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@@H](O)[C@]2(O)C(=O)CO- InChIKey
SQPRYYSTJMNHSK-ILNISADRSA-N- Molecular formula
- C21H30O6
- Average molar mass
- 378.5 g/mol
- Monoisotopic mass
- 378.20423868
Names & identifiers
- Preferred name
- 11beta,16alpha,17,21-Tetrahydroxypregn-4-ene-3,20-dione
- IUPAC
- (8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
- English name
- 11beta,16alpha,17,21-tetrahydroxypregn-4-ene-3,20-dione
- Molecular formula
- C21H30O6
- Molecular weight
- 378.4593
Names & synonyms
1171-81-911beta,16alpha,17,21-Tetrahydroxypregn-4-ene-3,20-dione(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one(8S,9S,10R,11S,13S,14S,16R,17S)-11,16,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-oneEINECS 214-627-4SCHEMBL141635DTXSID90922287SQPRYYSTJMNHSK-ILNISADRSA-NFH165346NS00044751H81072F571466
Show more names
-Hydroxycortisol16α-Hydroxycortisol16a-HydroxycortisolBudesonide Impurity 41Budesonide Impurity 54Budesonide Impurity 1016Alpha-HydroxycortisolBudesonide EP Impurity 1011β,16α,17,21-Tetrahydroxypregn-4-ene-3,20-dione
11,16,17,21-tetrahydroxypregn-4-ene-3,20-dione
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 715
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 217 °C · >217°C (dec.)
- Boiling point
- 587.1 · 587.1±50.0 °C(Predicted)
- Density
- 1.35 · 1.35±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO (slightly), Methanol (Slightly, Heated)
- form
- Solid
- pka
- 11.94 · 11.94±0.70(Predicted)
- color
- White to Off-White
Chemistry & industry
Applications
Uses11β,16α,17,21-Tetrahydroxypregn-4-ene-3,20-dione is a metabolite of Hydroxycortisone (H714615), a steroid hormone, more specifically a glucocorticoid, produced by the zona fasciculata of the adrenal gland. Its primary functions are to increase blood sugar through gluconeogenesis; suppress the immune system; and aid in fat, protein and carbohydrate metabolism.
Suppliers26 total
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
清宁生物（江苏博泉生物科技有限公司）王 19352250998 13160238781 · [email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
北京康派森医药科技有限公司010-010-52878169 15801002657 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
Wuhan Jingkang en Biomedical Technology Co., Ltd+86-0086-13720134139 · [email protected]
TLC梯尔希（南京）药物研发有限公司18012923235 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Related reactions
2 records
Compound notes
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