Betamethasone acetate

C₂₄H₃₁FO₆CAS 987-24-6434.50 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide Ester Ketone

Properties

Molecular formula: C₂₄H₃₁FO₆
Molar mass: 434.50 g/mol
Exact mass: 434.2105 Da
Melting point: 232 °C
logP: 2.47Crippen estimate
Polar surface area: 100.9 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 3
Stereocentres: R, S, S, S, S, R, S, Sin SMILES atom order

Hazards

Danger

H317 May cause an allergic skin reaction10.2% of notifiers
H330 Fatal if inhaled50% of notifiers
H351 Suspected of causing cancer38% of notifiers
H360 May damage fertility or the unborn child44.4% of notifiers
H360D May damage the unborn child15.7% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure50.9% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure11.1% of notifiers
H410 Very toxic to aquatic life with long lasting effects50% of notifiers

Aggregated from 108 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P270, P271, P272, P273, P280, P284, P302+P352, P304+P340, P316, P318, P319, P320, P321, P333+P317, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

987-24-6

SMILES

CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C

InChIKey

AKUJBENLRBOFTD-QZIXMDIESA-N

InChI

InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1

Weigh it out

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

Names and synonyms

6 names

Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-, (11β,16β)-
Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17,21-trihydroxy-16β-methyl-, 21-acetate
(11β,16β)-21-(Acetyloxy)-9-fluoro-11,17-dihydroxy-16-methylpregna-1,4-diene-3,20-dione
21-Acetoxy-9α-fluoro-11β,17α-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione
Betamethasone 21-acetate
9-Fluoro-11β,17,21-trihydroxy-16β-methylpregna-1,4-diene-3,20-dione 21-acetate

Work with Betamethasone acetate

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.

Dexamethasone acetate1177-87-3Diastereomer

Similar compounds

Triamcinolone diacetate67-78-783 % similar Betamethasone378-44-979 % similar Dexamethasone50-02-279 % similar Clobetasol25122-41-278 % similar Dexamethasone palmitate14899-36-677 % similar Betamethasone sodium phosphate151-73-574 % similar Dexamethasone sodium phosphate2392-39-474 % similar Dexamethasone sodium phosphate55203-24-274 % similar

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

Same formula

Flunisolide3385-03-3 Triamcinolone acetonide76-25-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook