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Chenodeoxycholic Acid sodium salt

CAT: 1410-M35851-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:1410-M35851-01Size:200 mg
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Description
Chenodeoxycholic Acid sodium salt (CDCA sodium salt) is a bile acid in humans that activates the nuclear receptor FXR, rescues axonal degeneration of induced pluripotent stem cell-derived neurons in patients with spastic paraplegia type 5 and cerebral xanthomatosis, and can be used to study pancreatic necrosis.
CAS Number
2646-38-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
414.55
Molecular Formula
C24H39NaO4
Notes
Research use only, not for human use.
Receptor
FXR

Chemical Information

Sodium Chenodeoxycholate
CAS Number2646-38-0
PubChem CID23696998
IUPAC Namesodium (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Molecular FormulaC24H39NaO4
Molecular Weight414.6
Topological Polar Surface Area80.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity612
SMILES
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
InChI
InChI=1S/C24H40O4.Na/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);/q;+1/p-1/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-;/m1./s1
InChIKey
WDFRNBJHDMUMBL-OICFXQLMSA-M
Chemical Structure
2D Structure
2D structure of Sodium Chenodeoxycholate
CAS: 2646-38-0
CID: 23696998
Formula: C24H39NaO4
MW: 414.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass414.27460400
Monoisotopic Mass414.27460400
Topological Polar Surface Area80.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity612
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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