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Ursodeoxycholic acid sodium

CAT: 0127-BUP14956Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP14956Size:100 mg
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CAS Number
2898-95-5
Synonyms
UDCA Na, UDCA sodium, Sodium Ursodeoxycholate, Ursodiol sodium, Ursodeoxycholic Acid (sodium salt), Ursodeoxycholate sodium
Purity
=98%
Smiles
[Na+].C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

Chemical Information

Ursodeoxycholate sodium
CAS Number2898-95-5
PubChem CID23707110
IUPAC Namesodium (4R)-4-[(3R,5S,7S,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-FUXQPCDDSA-M
Chemical Structure
2D Structure
2D structure of Ursodeoxycholate sodium
CAS: 2898-95-5
CID: 23707110
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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