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Betamethasone Impurity 40

CAT: 1299-RM-B201340-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-B201340-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116846-77-6
Synonyms
(8S,10S,13S,14S,16S,17R) -17- (2-chloroacetyl) -17-hydroxy-10,13,16-trimethyl-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one
Molecular Formula
C22H27ClO3
Molecular Weight
374.9
Target Alternative Name
Betamethasone
Product Name Synonym
(8S,10S,13S,14S,16S,17R) -17- (2-chloroacetyl) -17-hydroxy-10,13,16-trimethyl-6,7,8,10,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one

Chemical Information

Betamethasone Impurity 27
CAS Number116846-77-6
PubChem CID86743893
IUPAC Name(8S,10S,13S,14S,16S,17R)-17-(2-chloroacetyl)-17-hydroxy-10,13,16-trimethyl-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC22H27ClO3
Molecular Weight374.9
XLogP3.4
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity778
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CCl)O)C)C
InChI
InChI=1S/C22H27ClO3/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,26H,4-5,9-10,12H2,1-3H3/t13-,16+,18-,20-,21-,22-/m0/s1
InChIKey
MBKAANDQMJJTRM-AKXKBWEISA-N
Chemical Structure
2D Structure
2D structure of Betamethasone Impurity 27
CAS: 116846-77-6
CID: 86743893
Formula: C22H27ClO3
MW: 374.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight374.9
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass374.1648724
Monoisotopic Mass374.1648724
Topological Polar Surface Area54.4 Ų
Heavy Atom Count26
Formal Charge0
Complexity778
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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