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Lubiprostone hemiketal

CAT: 0013-GTR19233851-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19233851-01Size:25 mg
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Description
Lubiprostone hemiketal (RU-0211) is a selective CLCN2 chloride channel activator used to study chronic idiopathic and opioid-induced constipation. Its mechanism involves increasing intestinal chloride and fluid secretion to promote motility, making it relevant for in vitro and in vivo gastrointestinal research.
CAS Number
333963-40-9
Field of Research
Pharmacology & Drug Discovery
Smiles
C (CCCC) (F) (F) [C@]1 (O) O[C@]2 ([C@] (CC1) ([C@@H] (CCCCCCC (O) =O) C (=O) C2) [H]) [H]
Molecular Formula
C20H32F2O5
Molecular Weight
390.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Lubiprostone

Lubiprostone is a medication used in the management of idiopathic chronic constipation. A prostaglandin E1 derivative, lubiprostone is a bicyclic fatty acid that activates ClC-2 chloride channels located on the apical side of the gastrointestinal epithelial cells. Activation of these channels promotes the secretion of a chloride-rich fluid that soften the stool, increase gastrointestinal motility, and induce spontaneous bowel movements (SBM).

CAS Number333963-40-9
PubChem CID157920
IUPAC Name7-[(2R,4aR,5R,7aR)-2-(1,1-difluoropentyl)-2-hydroxy-6-oxo-3,4,4a,5,7,7a-hexahydrocyclopenta[b]pyran-5-yl]heptanoic acid
Molecular FormulaC20H32F2O5
Molecular Weight390.5
XLogP4
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Heavy Atom Count27
Formal Charge0
Complexity525
SMILES
CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F
InChI
InChI=1S/C20H32F2O5/c1-2-3-11-19(21,22)20(26)12-10-15-14(16(23)13-17(15)27-20)8-6-4-5-7-9-18(24)25/h14-15,17,26H,2-13H2,1H3,(H,24,25)/t14-,15-,17-,20-/m1/s1
InChIKey
WGFOBBZOWHGYQH-MXHNKVEKSA-N
Chemical Structure
2D Structure
2D structure of Lubiprostone
CAS: 333963-40-9
CID: 157920
Formula: C20H32F2O5
MW: 390.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.5
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count11
Exact Mass390.22178044
Monoisotopic Mass390.22178044
Topological Polar Surface Area83.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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