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Budesonide EP Impurity E

CAT: 1596-AR-D01880-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D01880-02Size:25 Units
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CAS Number
131918-64-4
Synonyms
14,15-Dehydro Budesonide; (11?,16?) -16,17-[Butylidenebis (oxy) ]-11,21-dihydroxypregna-1,4,14-triene-3,20-dione
Molecular Formula
C25H32O6
Molecular Weight
428.53
API Name
Budesonide

Chemical Information

14,15-Dehydrobudesonide
CAS Number131918-64-4
PubChem CID12989325
IUPAC Name(1R,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-2,14,17-trien-16-one
Molecular FormulaC25H32O6
Molecular Weight428.5
XLogP1.9
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity917
SMILES
CCCC1O[C@@H]2C=C3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C
InChI
InChI=1S/C25H32O6/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/h8-11,16,18,20-22,26,28H,4-7,12-13H2,1-3H3/t16-,18-,20+,21?,22+,23-,24-,25+/m0/s1
InChIKey
PMZXYZGZQZYDLA-BQKXZEBKSA-N
Chemical Structure
2D Structure
2D structure of 14,15-Dehydrobudesonide
CAS: 131918-64-4
CID: 12989325
Formula: C25H32O6
MW: 428.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight428.5
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass428.21988874
Monoisotopic Mass428.21988874
Topological Polar Surface Area93.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity917
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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