Prednisolone caproate
Basic information
- CAS
69164-69-8- Standard SMILES
CCCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C- InChIKey
DNSAKUGJOSFARZ-FOMYWIRZSA-N- Molecular formula
- C27H38O6
- Average molar mass
- 458.6 g/mol
- Monoisotopic mass
- 458.26683893
Names & identifiers
- Preferred name
- Prednisolone caproate
- IUPAC
- [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
- English name
- 11beta,17,21-trihydroxypregna-1,4-diene-3,20-dione 21-hexanoate
- Molecular formula
- C27H38O6
- Molecular weight
- 458.58702
Names & synonyms
prednisolone caproate69164-69-8prednisolone hexanoate0PA7CJ4RFBEINECS 273-898-7PREDNISOLONE-21 HEXANOATE11beta,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-hexanoateDTXSID301024448PREDNISOLONE CAPROATE [WHO-DD]11.BETA.,17,21-TRIHYDROXYPREGNA-1,4-DIENE-3,20-DIONE 21-HEXANOATEPREGNA-1,4-DIENE-3,20-DIONE, 11,17-DIHYDROXY-21-((1-OXOHEXYL)OXY)-, (11.BETA.)-PREGNA-1,4-DIENE-3,20-DIONE, 11.BETA.,17,21-TRIHYDROXY-, 21-HEXANOATE
Show more names
11β,17,21-Trihydroxypregna-1,4-diene-3,20-dione 21-hexanoate11β,17-Dihydroxy-21-[(1-oxohexyl)oxy]pregna-1,4-diene-3,20-dionePregna-1,4-diene-3,20-dione, 11,17-dihydroxy-21-[(1-oxohexyl)oxy]-, (11β)-
RefChem:868416DTXCID601508673PREGNA-1,4-DIENE-3,20-DIONE, 11,17-DIHYDROXY-21-((1-OXOHEXYL)OXY)-, (11BETA)-PREGNA-1,4-DIENE-3,20-DIONE, 11BETA,17,21-TRIHYDROXY-, 21-HEXANOATE273-898-7[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoateUNII-0PA7CJ4RFBDNSAKUGJOSFARZ-FOMYWIRZSA-N
Database identifiers
- CAS
69164-69-8- PubChem CID
- 155202
- DTXSID
DTXSID301024448- UNII
- 0PA7CJ4RFB
- EC Number
- 273-898-7
- Nikkaji
- J332.812K
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 889
Physicochemical properties
- Melting point
- 184.5 · 184.5-185.5 °C
- Boiling point
- 615.8 · 615.8±55.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly)
- pka
- 12.32 · 12.32±0.70(Predicted)
- FDA UNII
- 0 PA7CJ4RFB · 0PA7CJ4RFB
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 360 D · H360D
- Precautionary statements
- 201 · P201-P202-P280-P308+P313-P405-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.
GHS classification
GHS Classification
Danger
H360 (88.9%): 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 27 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesRepr. 1A (88.9%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H360D
- Precautionary statements
- P201-P202-P280-P308+P313-P405-P501
Chemistry & industry
Applications
UsesPrednisolone Caproate is a derivative of Prednisolone (M325934), a corticosteroid that is metabolically interconvertible with prednisone (P703780).
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Related reactions
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Compound notes
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