chempirical

Beclomethasone

C22H29ClO5CAS 4419-39-0408.92 g/mol

Open in Covalent MOL file
OClOHHOOHO
AlcoholAlkeneAlkyl halideKetone

Properties

Molecular formula
C22H29ClO5
Molar mass
408.92 g/mol
Exact mass
408.1704 Da
Melting point
234–237 °C
logP
2.17Crippen estimate
Polar surface area
94.8 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
2
Stereocentres
S, S, S, S, R, S, S, Rin SMILES atom order

Identifiers

CAS number
4419-39-0
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey
NBMKJKDGKREAPL-DVTGEIKXSA-N
InChI
InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,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

8 names
  • Pregna-1,4-diene-3,20-dione, 9-chloro-11,17,21-trihydroxy-16-methyl-, (11β,16β)-
  • Pregna-1,4-diene-3,20-dione, 9-chloro-11β,17,21-trihydroxy-16β-methyl-
  • (11β,16β)-9-Chloro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
  • 9-Chloro-11β,17,21-trihydroxy-16β-methyl-pregna-1,4-diene-3,20-dione
  • 9-Chloro-16β-methylprednisolone
  • Beclometasone
  • Becolvent
  • 9α-Chloro-16β-methylprednisolone

Work with Beclomethasone

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

Mometasone105102-22-585 % similar Betamethasone378-44-978 % similar Dexamethasone50-02-278 % similar Dexamethasone 9,11-epoxide24916-90-371 % similar Triamcinolone124-94-767 % similar Clobetasol25122-41-267 % similar Beclomethasone dipropionate5534-09-863 % similar Flumetasone2135-17-363 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook