Dexamethasone 9,11-epoxide

C₂₂H₂₈O₅CAS 24916-90-3372.46 g/mol

Open in Covalent MOL file

Alcohol Alkene Epoxide Ether Ketone

Properties

Molecular formula: C₂₂H₂₈O₅
Molar mass: 372.46 g/mol
Exact mass: 372.1937 Da
Melting point: 238–239.5 °C
logP: 1.96Crippen estimate
Polar surface area: 87.1 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 2
Stereocentres: R, S, S, S, S, S, S, Rin SMILES atom order

Hazards

Warning

H315 Causes skin irritation18.2% of notifiers
H319 Causes serious eye irritation18.2% of notifiers
H335 May cause respiratory irritation18.2% of notifiers

Aggregated from 11 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

24916-90-3

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-QDBZYVRYSA-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-/m1/s1

Weigh it out

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

Names and synonyms

4 names

Pregna-1,4-diene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-16-methyl-, (9β,11β,16α)-
9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-17,21-dihydroxy-16α-methyl-
(9β,11β,16α)-9,11-Epoxy-17,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
(9b,11b,16a)-9,11-Epoxy-17,21-dihydroxy-16-methyl-pregna-1,4-diene-3,20-dione

Work with Dexamethasone 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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Betamethasone 9,11-epoxide981-34-0Diastereomer

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 (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

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