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Glycochenodeoxycholic acid sodium

CAT: 1266-JH642410Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
16564-43-5

Chemical Information

Sodium glycochenodeoxycholate
CAS Number16564-43-5
PubChem CID165364823
IUPAC Namesodium 2-[[(4R)-4-[(3R,5S,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]pentanoyl]amino]acetate
Molecular FormulaC26H42NNaO5
Molecular Weight471.6
Topological Polar Surface Area110
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity733
SMILES
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+]
InChI
InChI=1S/C26H43NO5.Na/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29;/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);/q;+1/p-1/t15-,16+,17-,18-,19+,20+,21?,24+,25+,26-;/m1./s1
InChIKey
AAYACJGHNRIFCT-AYRJTCQJSA-M
Chemical Structure
2D Structure
2D structure of Sodium glycochenodeoxycholate
CAS: 16564-43-5
CID: 165364823
Formula: C26H42NNaO5
MW: 471.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass471.29606772
Monoisotopic Mass471.29606772
Topological Polar Surface Area110 Ų
Heavy Atom Count33
Formal Charge0
Complexity733
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
MBS6068537-01Glycochenodeoxycholic Acid Sodium Salt
sc-207722DGlycochenodeoxycholic acid, sodium salt
HY-N2334ASGlycochenodeoxycholic acid-d7 (sodium)

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