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Beclomethasone

CAT: 1299-RM-B023800-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B023800-03Size:50 mg
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CAS Number
4419-39-0
Synonyms
(8S,9R,10S,11S,13S,14S,16S,17R) -9-chloro-11,17-dihydroxy-17- (2-hydroxyacetyl) -10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one; 9α-Chloro-16β-methylprednisolone; Beclometasone; Becolvent
Molecular Formula
C22H29ClO5
Molecular Weight
408.92
Target Alternative Name
Beclomethasone
Product Name Synonym
(8S,9R,10S,11S,13S,14S,16S,17R) -9-chloro-11,17-dihydroxy-17- (2-hydroxyacetyl) -10,13,16-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one; 9α-Chloro-16β-methylprednisolone; Beclometasone; Becolvent

Chemical Information

Beclomethasone

Beclomethasone is a 17alpha-hydroxy steroid that is prednisolone in which the hydrogens at the 9alpha and 16beta positions are substituted by a chlorine and a methyl group, respectively. It has a role as an anti-inflammatory drug and an anti-asthmatic drug. It is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a glucocorticoid, a 17alpha-hydroxy steroid, a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a corticosteroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It is functionally related to a prednisolone. It derives from a hydride of a pregnane.

CAS Number4419-39-0
PubChem CID20469
IUPAC Name(8S,9R,10S,11S,13S,14S,16S,17R)-9-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC22H29ClO5
Molecular Weight408.9
XLogP2.2
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count28
Formal Charge0
Complexity805
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C
InChI
InChI=1S/C22H29ClO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKey
NBMKJKDGKREAPL-DVTGEIKXSA-N
Chemical Structure
2D Structure
2D structure of Beclomethasone
CAS: 4419-39-0
CID: 20469
Formula: C22H29ClO5
MW: 408.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight408.9
XLogP32.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass408.1703517
Monoisotopic Mass408.1703517
Topological Polar Surface Area94.8 Ų
Heavy Atom Count28
Formal Charge0
Complexity805
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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