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Desisobutyryl-ciclesonide

CAT: 0013-GTR19204370Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19204370Size:2 mg
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Description
Desisobutyryl-ciclesonide (CIC-AP) is the pharmacologically active metabolite of the anti-inflammatory glucocorticoid ciclesonide, acting via the glucocorticoid receptor. It is widely used in research to study glucocorticoid receptor signaling and anti-inflammatory mechanisms in both in vitro cellular assays and in vivo models of respiratory inflammation.
CAS Number
161115-59-9
Product Name Alternative
Desisobutyryl ciclesonide, Desisobutyrylciclesonide, Desisobutyryl-ciclesonide, CIC-AP, Ciclesonide active principle
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Solubility
DMSO:80 mg/mL (170 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:3.3 mg/mL (7.01 mM)
Smiles
C (CO) (=O) [C@]12[C@]3 (C) [C@@] (C[C@]1 (O[C@H] (O2) [C@H]4CCCCC4) [H]) ([C@]5 ([C@] ([C@@H] (O) C3) ([C@]6 (C) C (CC5) =CC (=O) C=C6) [H]) [H]) [H]
Molecular Formula
C28H38O6
Molecular Weight
470.6
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Desisobutyryl-ciclesonide

an active metabolite of ciclesonide

CAS Number161115-59-9
PubChem CID6918281
IUPAC Name(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-cyclohexyl-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
Molecular FormulaC28H38O6
Molecular Weight470.6
XLogP3.7
Topological Polar Surface Area93.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity949
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(O[C@@H](O4)C5CCCCC5)C(=O)CO)CCC6=CC(=O)C=C[C@]36C)O
InChI
InChI=1S/C28H38O6/c1-26-11-10-18(30)12-17(26)8-9-19-20-13-23-28(22(32)15-29,27(20,2)14-21(31)24(19)26)34-25(33-23)16-6-4-3-5-7-16/h10-12,16,19-21,23-25,29,31H,3-9,13-15H2,1-2H3/t19-,20-,21-,23+,24+,25+,26-,27-,28+/m0/s1
InChIKey
OXPLANUPKBHPMS-ZXBNPROVSA-N
Chemical Structure
2D Structure
2D structure of Desisobutyryl-ciclesonide
CAS: 161115-59-9
CID: 6918281
Formula: C28H38O6
MW: 470.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.6
XLogP33.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass470.26683893
Monoisotopic Mass470.26683893
Topological Polar Surface Area93.1 Ų
Heavy Atom Count34
Formal Charge0
Complexity949
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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