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Cholic acid sodium monohydrate

CAT: 0013-GTR19247650-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19247650-01Size:100 mg
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Description
Cholic acid sodium monohydrate is a reagent used in biochemical reactions.
CAS Number
73163-53-8
Field of Research
Pharmacology & Drug Discovery
Smiles
O[C@H]1[C@@]2 ([H]) [C@@]3 ([H]) [C@@] ([C@@] (CC3) ([H]) [C@H] (C) CCC ([O-]) =O) ([C@H] (C[C@]2 ([H]) [C@@]4 ([C@] (C[C@@H] (CC4) O) ([H]) C1) C) O) C.[Na+].O
Molecular Formula
C24H41NaO6
Molecular Weight
448.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

cholic acid sodium salt
CAS Number73163-53-8
PubChem CID23704495
IUPAC Namesodium;(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-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;hydrate
Molecular FormulaC24H41NaO6
Molecular Weight448.6
Topological Polar Surface Area102
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity643
SMILES
C[C@H](CCC(=O)[O-])[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C.O.[Na+]
InChI
InChI=1S/C24H40O5.Na.H2O/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26;;/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29);;1H2/q;+1;/p-1/t13-,14+,15-,16-,17?,18?,19-,20+,22?,23+,24-;;/m1../s1
InChIKey
MUVVIYFKOVLQHL-IGYKRIKKSA-M
Chemical Structure
2D Structure
2D structure of cholic acid sodium salt
CAS: 73163-53-8
CID: 23704495
Formula: C24H41NaO6
MW: 448.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass448.28008331
Monoisotopic Mass448.28008331
Topological Polar Surface Area102 Ų
Heavy Atom Count31
Formal Charge0
Complexity643
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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