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Desisobutyryl Ciclesonide

CAT: 0572-TRC-D290100-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D290100-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
161115-59-9
Synonyms
Pregna-1,4-diene-3,20-dione, 16,17-[[(R)-cyclohexylmethylene]bis(oxy)]-11,21-dihydroxy-, (11β,16α)-; Pregna-1,4-diene-3,20-dione, 16,17-[(cyclohexylmethylene)bis(oxy)]-11,21-dihydroxy-, [11β,16α(R)]-; (11β,16α)-16,17-[[(R)-Cyclohexylmethylene]bis(oxy)]-11,21-dihydroxypregna-1,4-diene-3,20-dione; CIC-AP; Ciclesonide active principle; Desisobutyryl-ciclesonide; (2'R)-2'-Cyclohexyl-11β,21-dihydroxy-16βH-[1,3]dioxolo[4',5':16,17]pregna-1,4-diene-3,20-dione
Hazard Statement
May cause an allergic skin reaction
Purity
>95% (HPLC)
Smiles
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@H]5O[C@H](O[C@@]25C(=O)CO)C6CCCCC6
Molecular Formula
C28 H38 O6
Molecular Weight
470.6
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
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

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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BA5986-5Desisobutyryl-ciclesonide
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A19718-50Desisobutyryl-ciclesonide 50mg
A19718-10Desisobutyryl-ciclesonide 10mg
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