1,4-Pregnadien-9alpha-fluoro-16alpha-methyl-11beta, 17alpha, 21-triol 3,20-dione 21-T-butylacetate
Basic information
- CAS
24668-75-5- Standard SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)CC(C)(C)C- InChIKey
PQVDYPCHUGFHAR-UHFFFAOYSA-N- Molecular formula
- C28H39FO6
- Average molar mass
- 490.6 g/mol
- Monoisotopic mass
- 490.27306712
Names & identifiers
- Preferred name
- 1,4-Pregnadien-9alpha-fluoro-16alpha-methyl-11beta, 17alpha, 21-triol 3,20-dione 21-T-butylacetate
- IUPAC
- [2-(9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] 3,3-dimethylbutanoate
- English name
- 1,4-Pregnadien-9alpha-fluoro-16alpha-methyl-11beta, 17alpha, 21-triol 3,20-dione 21-t-butylacetate
- Molecular formula
- C28H39FO6
- Molecular weight
- 490.6
Names & synonyms
1,4-PREGNADIEN-9ALPHA-FLUORO-16ALPHA-METHYL-11BETA, 17ALPHA, 21-TRIOL 3,20-DIONE 21-T-BUTYLACETATEDexamethasone-21-tert-butylacetateDecadron TBAEinecs 246-389-2Regadenoson Impurity 33DXM-21-tert-butylacetateDexamethasone lmpurity 45DEXAMETHASONE-T-BUTYLACETATEDexamethasone-tert-butylacetateDexamethason 21-tert-butylacetatDexamethason 21-tert-butylacetate
Database identifiers
- CAS
24668-75-5- PubChem CID
- 24080
- DTXSID
DTXSID90947612
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 1,010
Physicochemical properties
- Boiling point
- 608.3 · 608.3±55.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 11.99 · 11.99±0.70(Predicted)
- FDA UNII
- 8 IPA7Z9N7Y · 8IPA7Z9N7Y
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 360 · H360-H332-H410-H373
- Precautionary statements
- 273 · P273-P391-P501-P261-P271-P304+P340-P312-P260-P314-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS09
- Hazard statements
- H360-H332-H410-H373
- Precautionary statements
- P273-P391-P501-P261-P271-P304+P340-P312-P260-P314-P501
Chemistry & industry
Additional notes
DefinitionChEBI: Dexamethasone Tebutate is a corticosteroid hormone.
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