Diflucortolone Valerate
Basic information
- CAS
59198-70-8- Standard SMILES
CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C- InChIKey
HHJIUUAMYGBVSD-YTFFSALGSA-N- Molecular formula
- C27H36F2O5
- Average molar mass
- 478.6 g/mol
- Monoisotopic mass
- 478.25308057
Overview
Diflucortolone valerate is a corticosteroid hormone.
Names & identifiers
- Preferred name
- Diflucortolone Valerate
- IUPAC
- [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate
- English name
- Diflucortolone valerate
- Molecular formula
- C27H36F2O5
- Molecular weight
- 478.57
Names & synonyms
diflucortolone valerate59198-70-8Diflucortolone 21-valerateNerisonaDTXSID10485981A63Z067C8DTXCID1028524Nerisone ForteClaralRefChem:133578261-655-86alpha,9-Difluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-pentanate
Show more names
DFVAfusonaNeriforte21-Valerate
Diflucortolone valerate [JAN]NerisoneTemetexTexmeten6alpha,9-Difluoro-11beta,21-dihydroxy-16alpha-methylpregna-1,4-diene-3,20-dione 21-valerate[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoateDifluocortolone ValerateDifluocortolone valerianate
Database identifiers
- CAS
59198-70-8- PubChem CID
- 91670
- DTXSID
DTXSID1048598- ChEMBL
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 943
Experimental & physicochemical properties
DrugsPharmaceuticals -> Dermatologicals -> Corticosteroids, dermatological preparations
Physicochemical properties
- Melting point
- 220 °C · 220°C
- alpha
- 22 · D22 +100.8° (dioxane)
- Boiling point
- 578.5 · 578.5±50.0 °C(Predicted)
- Density
- 1.1227 · 1.1227 (estimate)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), Dioxane (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 12.89 · 12.89±0.70(Predicted)
- color
- White to Off-White
- InChIKey
- HHJIUUAMYGBVSD-YTFFSALGSA-N
- SMILES
- C1(=O)C=C2[C@](C)(C=C1)[C@]1(F)[C@]([H])([C@@]3([H])[C@@](C[C@@H]1O)(C)[C@@H](C(=O)COC(=O)CCCC)[C@H](C)C3)C[C@@H]2F
- FDA UNII
- 1 A63Z067C8 · 1A63Z067C8
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 (86.7%): May damage fertility or the unborn child [Danger Reproductive toxicity]
P203, P260, P264, P270, P280, P318, P319, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 30 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesRepr. 1A (86.7%)
Safety data
- Toxicity
- Approx LD50 in mice, rats: >4, 3.1 g/kg orally; 180, 13 mg/kg s.c.; 450, 98 mg/kg i.p. (Gunzel).
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Hazard statements
- H360-H372
- Precautionary statements
- P260-P264-P270-P314-P501
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances that reduce or suppress INFLAMMATION.
Applications
UsesThe 9α-fluoro derivative of Fluocortolone (F500500). Anti-inflammmatory.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Diflucortolone valerate is a corticosteroid hormone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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