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5β-Dihydrocortisone

CAT: 0024-sc-499134Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-499134Size:500 mg
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CAS Number
68-54-2

Chemical Information

4,5beta-Dihydrocortisone

17,21-dihydroxy-5beta-pregnane-3,11,20-trione is a 4,5-dihydrocortisone that has beta- configuration at position 5. It is a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a 3-oxo-5beta-steroid and a 4,5-dihydrocortisone.

CAS Number68-54-2
PubChem CID65554
IUPAC Name(5R,8S,9S,10S,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11-dione
Molecular FormulaC21H30O5
Molecular Weight362.5
XLogP1.8
Topological Polar Surface Area91.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity671
SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)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/h12,14-15,18,22,26H,3-11H2,1-2H3/t12-,14+,15+,18-,19+,20+,21+/m1/s1
InChIKey
YCLWEYIBFOLMEM-FNLRALKVSA-N
Chemical Structure
2D Structure
2D structure of 4,5beta-Dihydrocortisone
CAS: 68-54-2
CID: 65554
Formula: C21H30O5
MW: 362.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight362.5
XLogP31.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass362.20932405
Monoisotopic Mass362.20932405
Topological Polar Surface Area91.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity671
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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