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6β-hydroxy Prednisolone

CAT: 0013-GTR19232529Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232529Size:5 mg
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Description
6β-Hydroxy Prednisolone is the active metabolite of prednisone and a structural analog of prednisolone, primarily formed by CYP3A4 metabolism. This compound is a valuable reference standard for researching glucocorticoid metabolism, pharmacokinetics, and drug-drug interactions in both in vitro and in vivo experimental models.
CAS Number
16355-29-6
Field of Research
Pharmacology & Drug Discovery
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] ([C@]4 (C) C ([C@H] (O) C3) =CC (=O) C=C4) ([C@@H] (O) C1) [H]) [H]) (CC[C@@]2 (C (CO) =O) O) [H]
Molecular Formula
C21H28O6
Molecular Weight
376.44
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

6-Hydroxyprednisolone

6beta-hydroxyprednisolone is a glucocorticoid that is prednisolone carrying a hydroxy group at the 6beta position. It is a metabolite of prednisolone found in human urine. It has a role as a human urinary metabolite. 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 6beta-hydroxy steroid, a 20-oxo steroid, a C21-steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It is functionally related to a prednisolone.

CAS Number16355-29-6
PubChem CID14726612
IUPAC Name(6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC21H28O6
Molecular Weight376.4
XLogP0.3
Topological Polar Surface Area115
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count27
Formal Charge0
Complexity756
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@H](C4=CC(=O)C=C[C@]34C)O)O
InChI
InChI=1S/C21H28O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,22,24-25,27H,4,6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1
InChIKey
LJGWPGVRXUUNAG-UJXAPRPESA-N
Chemical Structure
2D Structure
2D structure of 6-Hydroxyprednisolone
CAS: 16355-29-6
CID: 14726612
Formula: C21H28O6
MW: 376.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight376.4
XLogP30.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass376.18858861
Monoisotopic Mass376.18858861
Topological Polar Surface Area115 Ų
Heavy Atom Count27
Formal Charge0
Complexity756
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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