(22R)-Budesonide

C25H34O6CAS 51372-29-3430.54 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEtherKetone

Properties

Molecular formula
C25H34O6
Molar mass
430.54 g/mol
Exact mass
430.2355 Da
logP
2.72Crippen estimate
Polar surface area
93.1 Ų
H-bond donors / acceptors
2 / 6
Rotatable bonds
4
Stereocentres
R, R, S, S, R, S, S, S, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
51372-29-3
SMILES
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey
VOVIALXJUBGFJZ-VXKMTNQYSA-N
InChI
InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/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, 16,17-[(1R)-butylidenebis(oxy)]-11,21-dihydroxy-, (11β,16α)-
  • Pregna-1,4-diene-3,20-dione, 16,17-[butylidenebis(oxy)]-11,21-dihydroxy-, [11β,16α(R)]-
  • 2H-Naphth[2′,1′:4,5]indeno[1,2-d][1,3]dioxole, pregna-1,4-diene-3,20-dione deriv.
  • (11β,16α)-16,17-[(1R)-Butylidenebis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione
  • Dexbudesonide

Work with (22R)-Budesonide

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.

Budesonide51333-22-3Stereoisomer

Similar compounds

Desonide638-94-873 % similar 16α-Hydroxyprednisolone13951-70-764 % similar Prednisolone50-24-861 % similar Ciclesonide126544-47-660 % similar Rimexolone49697-38-359 % similar Flunisolide3385-03-355 % similar 16Alpha-hydroxyprednisonlone acetate86401-80-154 % similar Deflazacort14484-47-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl (17α,20E)-17,20-[(1-methoxyethylidene)bis(oxy)]-3-oxo-19-norpregna-4,20-diene-21-carboxylate1370003-76-1 Methyl 2-(2'-methoxy-2',13-dimethyl-3-oxospiro[1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-1,3-dioxolane]-4'-ylidene)acetate431579-34-9 Ingenol mebutate75567-37-2

Elsewhere

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