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21-deacetyldeflazacort

CAT: 1410-M27940-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M27940-01Size:5 mg
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Description
21-deacetyldeflazacort is a metabolite of Deflazacort, which is a systemic corticosteroid and a derivative of prednisolone.
CAS Number
13649-57-5
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
399.487
Molecular Formula
C23H29NO5
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

21-Desacetyldeflazacort

RN given refers to (11beta,16beta)-isomer

CAS Number13649-57-5
PubChem CID3081431
IUPAC Name(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,9,13-trimethyl-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-16-one
Molecular FormulaC23H29NO5
Molecular Weight399.5
XLogP1.4
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count29
Formal Charge0
Complexity890
SMILES
CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)CO
InChI
InChI=1S/C23H29NO5/c1-12-24-23(18(28)11-25)19(29-12)9-16-15-5-4-13-8-14(26)6-7-21(13,2)20(15)17(27)10-22(16,23)3/h6-8,15-17,19-20,25,27H,4-5,9-11H2,1-3H3/t15-,16-,17-,19+,20+,21-,22-,23+/m0/s1
InChIKey
KENSGCYKTRNIST-RVUAFKSESA-N
Chemical Structure
2D Structure
2D structure of 21-Desacetyldeflazacort
CAS: 13649-57-5
CID: 3081431
Formula: C23H29NO5
MW: 399.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight399.5
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass399.20457303
Monoisotopic Mass399.20457303
Topological Polar Surface Area96.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity890
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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