chempirical

(22R)-Budesonide

C25H34O6CAS 51372-29-3430.54 g/mol

Open in Covalent MOL file
OOOHOHOO
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

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

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 Deflazacort14484-47-053 % similar Prednisolone acetate52-21-151 % 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 Budesonide51333-22-3 Ingenol mebutate75567-37-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook