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Deflazacort-d3

CAT: 0804-HY-W654397-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-W654397-01Size:1 mg
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Description
Deflazacort-d3 is a isotope of Deflazacort. Deflazacort is an inactive proagent and is converted rapidly to the active metabolite 21-desacetyldeflazacort. Deflazacort is used as an anti-inflammatory and immunosuppressant[1].
CAS Number
2280940-17-0
UNSPSC
12352005
Target
Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Others
Field of Research
Others
Solubility
10 mM in DMSO
Smiles
C(COC(C([2H])([2H])[2H])=O)(=O)[C@]12[C@]3(C)[C@@](C[C@]1(OC(C)=N2)[H])([C@]4([C@]([C@@H](O)C3)([C@]5(C)C(CC4)=CC(=O)C=C5)[H])[H])[H]
Molecular Formula
C25H28D3NO6
Molecular Weight
444.54
References & Citations
[1]Möllmann H, et al. Pharmacokinetic/pharmacodynamic evaluation of deflazacort in comparison to methylprednisolone and prednisolone. Pharm Res. 1995 Jul;12 (7) :1096-100.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Deflazacort-d3
CAS Number2280940-17-0
PubChem CID76973185
IUPAC Name[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] 2,2,2-trideuterioacetate
Molecular FormulaC25H31NO6
Molecular Weight444.5
XLogP2
Topological Polar Surface Area102
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Heavy Atom Count32
Formal Charge0
Complexity996
SMILES
[2H]C([2H])([2H])C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)OC(=N2)C
InChI
InChI=1S/C25H31NO6/c1-13-26-25(20(30)12-31-14(2)27)21(32-13)10-18-17-6-5-15-9-16(28)7-8-23(15,3)22(17)19(29)11-24(18,25)4/h7-9,17-19,21-22,29H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22+,23-,24-,25+/m0/s1/i2D3
InChIKey
FBHSPRKOSMHSIF-YJDMYKBNSA-N
Chemical Structure
2D Structure
2D structure of Deflazacort-d3
CAS: 2280940-17-0
CID: 76973185
Formula: C25H31NO6
MW: 444.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.5
XLogP32
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count4
Exact Mass444.23396795
Monoisotopic Mass444.23396795
Topological Polar Surface Area102 Ų
Heavy Atom Count32
Formal Charge0
Complexity996
Isotope Atom Count3
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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