chempirical

Betamethasone 9,11-epoxide

C22H28O5CAS 981-34-0372.46 g/mol

Open in Covalent MOL file
OOHOOHO
AlcoholAlkeneEpoxideEtherKetone

Properties

Molecular formula
C22H28O5
Molar mass
372.46 g/mol
Exact mass
372.1937 Da
Melting point
210–220 °C
logP
1.96Crippen estimate
Polar surface area
87.1 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
2
Stereocentres
S, S, S, S, S, S, S, Rin SMILES atom order

Identifiers

CAS number
981-34-0
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@]2(C)[C@@]1(O)C(=O)CO
InChIKey
GBDXNHBVYAMODG-DEGNENOVSA-N
InChI
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)22(15)18(27-22)10-20(16,3)21(12,26)17(25)11-23/h6-7,9,12,15-16,18,23,26H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,18-,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, 9,11-epoxy-17,21-dihydroxy-16-methyl-, (9β,11β,16β)-
  • 9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-17,21-dihydroxy-16β-methyl-
  • 9,11-Epoxy-9H-cyclopenta[a]phenanthrene, pregna-1,4-diene-3,20-dione deriv.
  • (9β,11β,16β)-9,11-Epoxy-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
  • 9,11β-Epoxy-17,21-dihydroxy-16β-methyl-9β-pregna-1,4-diene-3,20-dione

Work with Betamethasone 9,11-epoxide

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

Beclomethasone4419-39-071 % similar Betamethasone378-44-970 % similar Dexamethasone50-02-270 % similar Triamcinolone124-94-760 % similar Mometasone105102-22-559 % similar Clobetasol25122-41-258 % similar Dexamethasone acetate1177-87-357 % similar Betamethasone acetate987-24-657 % similar

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

Same formula

Pyrethrin ii121-29-9 Methylprednisone1247-42-3 Dexamethasone 9,11-epoxide24916-90-3 (3Ar,4R,5R,6as)-5-(benzoyloxy)hexahydro-4-[(1E,3S)-3-hydroxy-1-octen-1-yl]-2H-cyclopenta[B]furan-2-one40834-88-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook