Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-17-hydroxy-16-methyl-, (16beta)-
Basic information
- CAS
910-99-6- Standard SMILES
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C- InChIKey
AAPZMQVULRVUEU-NZDAKWCRSA-N- Molecular formula
- C24H30O5
- Average molar mass
- 398.5 g/mol
- Monoisotopic mass
- 398.20932405
Names & identifiers
- Preferred name
- Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-17-hydroxy-16-methyl-, (16beta)-
- IUPAC
- [2-[(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- English name
- 17,21-dihydroxy-16beta-methylpregna-1,4,9(11)-triene-3,20-dione 21-acetate
- Molecular formula
- C24H30O5
- Molecular weight
- 398.492
Names & synonyms
Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-17-hydroxy-16-methyl-, (16beta)-RefChem:868443Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-17-hydroxy-16-methyl-, (16.beta.)-910-99-617,21-Dihydroxy-16beta-methylpregna-1,4,9(11)-triene-3,20-dione 21-acetate[2-[(8S,10S,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate(16beta)-21-(Acetyloxy)-17-hydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dioneEINECS 213-007-0Betamethasone Impurity N17NHX2Z32JXSCHEMBL9521257DTXSID00914193
Show more names
Betamethasone Impurity 61Betamethasone impurity 01Betamethasone Acetate Impurity 617-Hydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione 21-acetatePregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-17-hydroxy-16-methyl-, (16β)17-alpha-hydroxy-16-beta-methyl-3,20-dioxopregna- 1,4,9(11)-trien-21-yl acetate
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
- 29
- Formal charge
- 0
- Complexity
- 880
Physicochemical properties
- Melting point
- 205 · 205-207 °C
- Boiling point
- 560 · 560.0±50.0 °C(Predicted)
- Density
- 1.22 · 1.22±0.1 g/cm3(Predicted)
- pka
- 12.48 · 12.48±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Other Safety InformationIMAP assessments - Pregna-1,4,9(11)-triene-3,20-dione, 21-(acetyloxy)-17-hydroxy-16-methyl-, (16.beta.)-: Human health tier I assessment
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Compound notes
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