11,17-Dihydroxy-6-methylpregna-1,4-diene-3,20-dione
Basic information
- CAS
6870-94-6- Standard SMILES
CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C- InChIKey
UWMKPWKZGHRUQC-UHFFFAOYSA-N- Molecular formula
- C22H30O4
- Average molar mass
- 358.5 g/mol
- Monoisotopic mass
- 358.21440943
Names & identifiers
- Preferred name
- 11,17-Dihydroxy-6-methylpregna-1,4-diene-3,20-dione
- IUPAC
- 17-acetyl-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
- English name
- Pregna-1,4-diene-3,20-dione,11,17-dihydroxy-6-methyl-, (6a,11b)-
- Molecular formula
- C22H30O4
- Molecular weight
- 358.47
Names & synonyms
11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dioneDTXSID20988396RefChem:1057332DTXCID401415537NSC125051Methylprednisolone dehydrogenateNSC 12505110,13-trimethyl-7Cortisol-17beta acidFluorometholone USP RC AFluorometholone Impurity 1Fluorometholone USP Impurity A
Show more names
Methylprednisolone EP Impurity LMethyl Prednisolone IntermediatesFluoroMetholone Related CoMpound A
Database identifiers
- CAS
6870-94-6- PubChem CID
- 276722
- DTXSID
DTXSID20988396
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 736
Physicochemical properties
- Melting point
- 222 · 222-231℃
- Boiling point
- 530.3 · 530.3±50.0 °C(Predicted)
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- solubility
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 12.86 · 12.86±0.70(Predicted)
- color
- White to Pale Beige
- Stability
- Hygroscopic
- Major Application
- pharmaceutical (small molecule)
- InChI
- 1S/C22H30O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h5,7,10,12,15-16,18-19,25-26H,6,8-9,11H2,1-4H3
- InChIKey
- UWMKPWKZGHRUQC-UHFFFAOYSA-N
- SMILES
- OC1(C2(C(C3C(C4(C(=CC(=O)C=C4)C(C3)C)C)C(C2)O)CC1)C)C(=O)C
- FDA UNII
- 4 VG0YDQ · VLK4VG0YDQ
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
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
- wgk
- WGK 3
- hs_code
- 2937220000
- Signal word
- Warning
- Symbol(GHS)
- GHS08
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H373-H413
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralRepr. 1B
- Precautionary statements
- P260-P314-P501
Chemistry & industry
Applications
UsesDeltamedrane is an impurity in the synthesis of Fluorometholone (F593145), a glucocorticoid; anti-inflammatory.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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