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Halometasone

CAT: 0013-GTR19250564-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19250564-03Size:100 mg
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Description
Halometasone (also known as 2-Chloroflumethasone; Pregna-1,4-diene-3,20-dione, 2-chloro-6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6alpha,11beta,16alpha) -; CAS number: 50629-82-8) is a compound with a molecular weight of 444.9 Da and a purity of ≥98%.
CAS Number
50629-82-8
Product Name Alternative
2-Chloroflumethasone; Pregna-1,4-diene-3,20-dione, 2-chloro-6,9-difluoro-11,17,21-trihydroxy-16-methyl-, (6alpha,11beta,16alpha) -
Field of Research
Pharmacology & Drug Discovery
Purity
≥98%
Smiles
CC1CC2C3CC (C4=CC (=O) C (=CC4 (C3 (C (CC2 (C1 (C (=O) CO) O) C) O) F) C) Cl) F
Molecular Weight
444.9
Storage Conditions
Storage Temp: -20°C
Notes
For research use only.

Chemical Information

Halometasone

Halometasone is a 21-hydroxy steroid.

CAS Number50629-82-8
PubChem CID9846332
IUPAC Name(6S,8S,9R,10S,11S,13S,14S,16R,17R)-2-chloro-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Molecular FormulaC22H27ClF2O5
Molecular Weight444.9
XLogP2.6
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity889
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C(=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)Cl)F
InChI
InChI=1S/C22H27ClF2O5/c1-10-4-11-12-5-15(24)13-6-16(27)14(23)7-19(13,2)21(12,25)17(28)8-20(11,3)22(10,30)18(29)9-26/h6-7,10-12,15,17,26,28,30H,4-5,8-9H2,1-3H3/t10-,11+,12+,15+,17+,19+,20+,21+,22+/m1/s1
InChIKey
GGXMRPUKBWXVHE-MIHLVHIWSA-N
Chemical Structure
2D Structure
2D structure of Halometasone
CAS: 50629-82-8
CID: 9846332
Formula: C22H27ClF2O5
MW: 444.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.9
XLogP32.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass444.1515080
Monoisotopic Mass444.1515080
Topological Polar Surface Area94.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity889
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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RM-H011203-01Halometasone Impurity 3
AR-H01020-01Halometasone Impurity 4
AR-H07383-01Halometasone Impurity 10
AR-H07386-01Halometasone Impurity 13
AR-H07385-01Halometasone Impurity 12
AR-H07384-01Halometasone Impurity 11

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