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Budesonide Impurity 114

CAT: 1299-RM-B041514-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B041514-01Size:10 mg
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CAS Number
18769-18-1
Synonyms
2- ((4aS,4bS,5aS,6aS,7R,8S,9aS,9bS) -7-hydroxy-4a,6a,8-trimethyl-2-oxo-2,3,4,4a,5a,6,6a,7,8,9,9a,9b,10,11-tetradecahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-7-yl) -2-oxoethyl acetate
Molecular Formula
C24H32O6
Molecular Weight
416.51
Target Alternative Name
Budesonide
Product Name Synonym
2- ((4aS,4bS,5aS,6aS,7R,8S,9aS,9bS) -7-hydroxy-4a,6a,8-trimethyl-2-oxo-2,3,4,4a,5a,6,6a,7,8,9,9a,9b,10,11-tetradecahydrocyclopenta[1,2]phenanthro[4,4a-b]oxiren-7-yl) -2-oxoethyl acetate

Chemical Information

Budesonide Impurity 114
CAS Number18769-18-1
PubChem CID88642354
IUPAC Name[2-[(1S,2S,10S,11S,13S,14R,15S,17S)-14-hydroxy-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]-2-oxoethyl] acetate
Molecular FormulaC24H32O6
Molecular Weight416.5
XLogP1.8
Topological Polar Surface Area93.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity877
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C
InChI
InChI=1S/C24H32O6/c1-13-9-18-17-6-5-15-10-16(26)7-8-21(15,3)24(17)20(30-24)11-22(18,4)23(13,28)19(27)12-29-14(2)25/h10,13,17-18,20,28H,5-9,11-12H2,1-4H3/t13-,17-,18-,20-,21-,22-,23-,24+/m0/s1
InChIKey
FOTDGVYUEIORAP-LGLNQOIUSA-N
Chemical Structure
2D Structure
2D structure of Budesonide Impurity 114
CAS: 18769-18-1
CID: 88642354
Formula: C24H32O6
MW: 416.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight416.5
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass416.21988874
Monoisotopic Mass416.21988874
Topological Polar Surface Area93.2 Ų
Heavy Atom Count30
Formal Charge0
Complexity877
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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