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20β-Dihydrocortisone

CAT: 0024-sc-499025Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-499025Size:50 mg
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CAS Number
116-59-6

Chemical Information

(20R)-17,20,21-Trihydroxypregn-4-ene-3,11-dione

20beta-hydroxycortisone is a C21-steroid that is cortisone in which the oxo group at position 20 is replaced by a hydroxy group. It has a role as a human urinary metabolite. It is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 20-hydroxy steroid, an 11-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid. It is functionally related to a cortisone. It derives from a hydride of a pregnane.

CAS Number116-59-6
PubChem CID13367714
IUPAC Name(8S,9S,10R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
Molecular FormulaC21H30O5
Molecular Weight362.5
XLogP1
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity684
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C
InChI
InChI=1S/C21H30O5/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/h9,14-15,17-18,22,25-26H,3-8,10-11H2,1-2H3/t14-,15-,17+,18+,19-,20-,21-/m0/s1
InChIKey
XBIDABJJGYNJTK-GNIMZFFESA-N
Chemical Structure
2D Structure
2D structure of (20R)-17,20,21-Trihydroxypregn-4-ene-3,11-dione
CAS: 116-59-6
CID: 13367714
Formula: C21H30O5
MW: 362.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.5
XLogP31
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass362.20932405
Monoisotopic Mass362.20932405
Topological Polar Surface Area94.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity684
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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