chempirical

Clobetasol

C22H28ClFO4CAS 25122-41-2410.91 g/mol

Open in Covalent MOL file
OFOHHOOCl
AlcoholAlkeneAlkyl halideKetone

Properties

Molecular formula
C22H28ClFO4
Molar mass
410.91 g/mol
Exact mass
410.1660 Da
Melting point
195.5–197 °C
logP
3.14Crippen estimate
Polar surface area
74.6 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
2
Stereocentres
S, S, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
25122-41-2
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl
InChIKey
FCSHDIVRCWTZOX-DVTGEIKXSA-N
InChI
InChI=1S/C22H28ClFO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,24)17(26)10-20(16,3)22(12,28)18(27)11-23/h6-7,9,12,15-17,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11,17-dihydroxy-16-methyl-, (11β,16β)-
  • Pregna-1,4-diene-3,20-dione, 21-chloro-9-fluoro-11β,17-dihydroxy-16β-methyl-
  • (11β,16β)-21-Chloro-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
  • 21-Chloro-9-fluoro-11β,17-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione
  • Dovate

Work with Clobetasol

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook