Basic information
- CAS
3044-42-6- Standard SMILES
CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C- InChIKey
ABGUZAVIFZZDDZ-MHYQPVDNSA-N- Molecular formula
- C23H28O5
- Average molar mass
- 384.5 g/mol
- Monoisotopic mass
- 384.193674
Names & identifiers
- Preferred name
- (11beta)-21-(Acetyloxy)-11-hydroxypregna-1,4,16-triene-3,20-dione
- IUPAC
- [2-[(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- English name
- 11beta,21-dihydroxypregna-1,4,16-triene-3,20-dione 21-acetate
- Molecular formula
- C23H28O5
- Molecular weight
- 384.47
Names & synonyms
(11BETA)-21-(ACETYLOXY)-11-HYDROXYPREGNA-1,4,16-TRIENE-3,20-DIONERefChem:3925393044-42-6Budesonide Impurity 3211beta,21-Dihydroxypregna-1,4,16-triene-3,20-dione 21-acetate[2-[(8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetatePregna-1,4,16-triene-3,20-dione, 21-(acetyloxy)-11-hydroxy-, (11beta)-(11b)-21-(Acetyloxy)-11-hydroxypregna-1,4,16-triene-3,20-dione2-((8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetateBudesonide Impurity 16EINECS 221-250-921-Acetoxy-11b-hydroxypregna-1,4,16-triene-3,20-dione
Show more names
Budesonide intermediateBudesonide trieneBudesonide Impurity 3Budesonide iMpurit 15Budesonide Impurity 15Budesonide Impurity 22Budesonide Impurity 57
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 834
Physicochemical properties
- Melting point
- 208 · 208-209 °C
- Boiling point
- 553.4 · 553.4±50.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- solubility
- DCM, Ethyl Acetate
- form
- Solid
- pka
- 14.3 · 14.30±0.70(Predicted)
- color
- Brown
- Major Application
- pharmaceutical small molecule
- InChIKey
- ABGUZAVIFZZDDZ-ADBLJHFGNA-N
- SMILES
- C1(=O)C=C2[C@](C)(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](C[C@@H]1O)(C)C(C(=O)COC(=O)C)=CC3)CC2 |&1:4,8,10,12,14,16,r|
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Warning
- Hazard statements
- 361 · H361-H412
Safety & regulation
GHS classification
GHS Classification
Warning
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
P203, P273, P280, P318, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 09-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/26362
Hazard Classes and CategoriesRepr. 2 (100%)
Safety data
- wgk
- WGK 3
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H361-H412
- REACH Registrations
- Active
- Hazard Classifications
- Repr. 2
- Precautionary statements
- P273-P501-P201-P202-P281-P308+P313-P405-P501
Chemistry & industry
Applications
Uses21-Acetoxy-11β-hydroxypregna-1,4,16-triene-3,20-dione is an intermediate in the synthesis of Budesonide (B689490) related derivatives.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers60 total
北京华美互利生物化工010-56205725 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Related reactions
2 records
Compound notes
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