Betamethasone Benzoate
Basic information
- CAS
22298-29-9- Standard SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccccc1)C(=O)CO- InChIKey
SOQJPQZCPBDOMF-YCUXZELOSA-N- Molecular formula
- C29H33FO6
- Average molar mass
- 496.6 g/mol
- Monoisotopic mass
- 496.22611693
Overview
Betamethasone benzoate is a 21-hydroxy steroid.
Names & identifiers
- Preferred name
- Betamethasone Benzoate
- IUPAC
- [(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoate
- English name
- BETAMETHASONE BENZOATE (200 MG)
- Molecular formula
- C35H41FO8
- Molecular weight
- 608.6936432
Names & synonyms
BETAMETHASONE BENZOATEBetamethasone 17-benzoate22298-29-9UticortW 5975W-5975DTXSID2022670877K0XW47APregna-1,4-diene-3,20-dione, 17-(benzoyloxy)-9-fluoro-11,21-dihydroxy-16-methyl-, (11beta,16beta)-RefChem:54525DTXCID502670244-897-9
Show more names
17-Benzoate16-beta)-(11-betabetamethasonebenzoateNintedanib Impurity 155betamethasone17-benzoateBETAMETHASONE BENZOATE (200 MG)Betamethasone Benzoate (1067307)BETAMETHASONE BENZOATE USP(CRM STANDARD)9-fluoro-11,21-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl benzoate
Benisone[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] benzoateMS 11129-Fluoro-11beta,17,21-trihydroxy-16beta-methylpregna-1,4-diene-3,20-dione 17-benzoatePregna-1,4-diene-3,20-dione, 17-(benzoyloxy)-9-fluoro-11,21-dihydroxy-16-methyl-, (11.beta.,16.beta.)-(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl benzoateEuvadermFlurobate
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,030
Experimental & physicochemical properties
Human Drugs
FDA approved drugs -> Active ingredient
FDA approved drugs -> Active ingredient
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 225 · 225-228°
- alpha
- 24 · D24 +63.5° (dioxane)
- Boiling point
- 641 · 641.0±55.0 °C(Predicted)
- Density
- 1.1732 · 1.1732 (estimate)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Soluble in DMSO
- pka
- 12.93 · 12.93±0.70(Predicted)
- FDA UNII
- 877 K0XW47A · 877K0XW47A
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 360 FD-H373 · H360FD-H373
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H360 (33.3%): May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P260, P280, P318, P319, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesRepr. 1B (33.3%)
Safety data
- wgk
- 1
- ridadr
- UN 2811 6.1 / PGII
- hs_code
- 2937220000
- Toxicity
- LD50 scu-rat: 194 mg/kg TXAPA9 8,250,66
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H360FD-H373
- Precautionary statements
- P202-P260-P280-P308+P313-P405-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
Substances that reduce or suppress INFLAMMATION.
A group of CORTICOSTEROIDS that affect carbohydrate metabolism (GLUCONEOGENESIS, liver glycogen deposition, elevation of BLOOD SUGAR), inhibit ADRENOCORTICOTROPIC HORMONE secretion, and possess pronounced anti-inflammatory activity. They also play a role in fat and protein metabolism, maintenance of arterial blood pressure, alteration of the connective tissue response to injury, reduction in the number of circulating lymphocytes, and functioning of the central nervous system.
Applications
UsesBETAMETHASONE BENZOATE (200 MG) is an analog of Betamethasone (B327000), a glucocorticoid used as an anti-inflammatory agent.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Betamethasone benzoate is a 21-hydroxy steroid.
Suppliers
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Compound notes
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