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Prednisone 21-aldehyde

CAT: 0804-HY-167546-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-167546-01Size:10 mg
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Description
Prednisone 21-aldehyde is a biochemical reagent.
CAS Number
70522-55-3
UNSPSC
12352200
Hazard Statement
H373
Target
Biochemical Assay Reagents
Type
Biochemical Assay Reagents
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/prednisone-21-aldehyde.html
Smiles
C[C@@]12[C@](CC[C@]2(O)C(C=O)=O)([H])[C@@]3([H])[C@@](C(C1)=O)([H])[C@@]4(C(CC3)=CC(C=C4)=O)C
Molecular Formula
C21H24O5
Molecular Weight
356.41
Precautions
P260-P501
Shipping Conditions
Room temperature
Scientific Category
Biochemical Assay Reagents
Clinical Information
No Development Reported

Chemical Information

Prednisone-21-aldehyde
CAS Number70522-55-3
PubChem CID57369834
IUPAC Name2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoacetaldehyde
Molecular FormulaC21H24O5
Molecular Weight356.4
XLogP1.8
Topological Polar Surface Area88.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count26
Formal Charge0
Complexity792
SMILES
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)C=O)O)CCC4=CC(=O)C=C[C@]34C
InChI
InChI=1S/C21H24O5/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/h5,7,9,11,14-15,18,26H,3-4,6,8,10H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey
ZJGKMJHMOAPNRY-ZPOLXVRWSA-N
Chemical Structure
2D Structure
2D structure of Prednisone-21-aldehyde
CAS: 70522-55-3
CID: 57369834
Formula: C21H24O5
MW: 356.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.4
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass356.16237386
Monoisotopic Mass356.16237386
Topological Polar Surface Area88.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity792
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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