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α-Cortolone

CAT: 0013-GTR19232514-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19232514-01Size:1 mg
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Description
α-Cortolone is a cortisol metabolite generated by 20α-HSD via tetrahydrocortisone. Research applications include investigating its altered urinary levels in conditions like severe anorexia nervosa and endometrial adenocarcinoma, serving as a potential biomarker in clinical and metabolic studies.
CAS Number
516-42-7
Field of Research
Metabolism Research
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] ([C@]4 (C) [C@] (CC3) (C[C@H] (O) CC4) [H]) (C (=O) C1) [H]) [H]) (CC[C@@]2 ([C@H] (CO) O) O) [H]
Molecular Formula
C21H34O5
Molecular Weight
366.49
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Cortolone

Cortolone is a 21-hydroxy steroid.

CAS Number516-42-7
PubChem CID160499
IUPAC Name(3R,5R,8S,9S,10S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-3,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Molecular FormulaC21H34O5
Molecular Weight366.5
XLogP1.8
Topological Polar Surface Area98
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity593
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O
InChI
InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12-,13-,14+,15+,17+,18-,19+,20+,21+/m1/s1
InChIKey
JXCOSKURGJMQSG-AZQJGLEESA-N
Chemical Structure
2D Structure
2D structure of Cortolone
CAS: 516-42-7
CID: 160499
Formula: C21H34O5
MW: 366.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight366.5
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass366.24062418
Monoisotopic Mass366.24062418
Topological Polar Surface Area98 Ų
Heavy Atom Count26
Formal Charge0
Complexity593
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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