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9a-Bromobudesonide

CAT: 0572-TRC-B689460-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B689460-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
313474-59-8
Synonyms
Budesonide Imp. J (EP); 16alpha,17-[(1RS)-Butylidene-bis(oxy)]-9alpha-bromo-11beta,21-dihydroxypregna-1,4-diene-3,20-dione; (11beta,16alpha)-9-bromo-16,17-[butylidenebis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione; Budesonide Impurity J
Hazard Statement
May be harmful if swallowed.
Purity
>95% (HPLC)
Smiles
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(Br)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
Molecular Formula
C25H33BrO6
Molecular Weight
509.43
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

9alpha-Bromobudesonide
CAS Number313474-59-8
PubChem CID15391898
IUPAC Name(1S,2S,4R,8S,9S,11S,12R,13S)-12-bromo-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Molecular FormulaC25H33BrO6
Molecular Weight509.4
XLogP3.6
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity914
SMILES
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@]4([C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)Br)C
InChI
InChI=1S/C25H33BrO6/c1-4-5-21-31-20-11-17-16-7-6-14-10-15(28)8-9-22(14,2)24(16,26)18(29)12-23(17,3)25(20,32-21)19(30)13-27/h8-10,16-18,20-21,27,29H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21?,22-,23-,24-,25+/m0/s1
InChIKey
KSJCBAYFDFDDEM-QRXHXLOESA-N
Chemical Structure
2D Structure
2D structure of 9alpha-Bromobudesonide
CAS: 313474-59-8
CID: 15391898
Formula: C25H33BrO6
MW: 509.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.4
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass508.14605
Monoisotopic Mass508.14605
Topological Polar Surface Area93.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity914
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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