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Dexamethasone impurity 2

CAT: 0127-PC1008323-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-PC1008323-02Size:100 mg
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CAS Number
360-63-4
Purity
98%
Smiles
O=P(O)(OCC([C@@H](C)CC1C2CCC3=CC(C=C[C@]3(C)[C@@]2(F)[C@@H](O)C[C@@]14C)=O)(O)C4=O)O

Chemical Information

Betamethasone Dihydrogen Phosphate

Betamethasone phosphate is a steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has a role as an immunosuppressive agent and an anti-inflammatory agent. It is a tertiary alpha-hydroxy ketone, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a steroid phosphate, a fluorinated steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a betamethasone. It is a conjugate acid of a betamethasone phosphate(2-).

CAS Number360-63-4
PubChem CID107782
IUPAC Name[2-[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
Molecular FormulaC22H30FO8P
Molecular Weight472.4
XLogP0.1
Topological Polar Surface Area141
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity973
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)COP(=O)(O)O)O)C)O)F)C
InChI
InChI=1S/C22H30FO8P/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30)/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1
InChIKey
VQODGRNSFPNSQE-DVTGEIKXSA-N
Chemical Structure
2D Structure
2D structure of Betamethasone Dihydrogen Phosphate
CAS: 360-63-4
CID: 107782
Formula: C22H30FO8P
MW: 472.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.4
XLogP30.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass472.16623307
Monoisotopic Mass472.16623307
Topological Polar Surface Area141 Ų
Heavy Atom Count32
Formal Charge0
Complexity973
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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