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Dehydrocholic acid

CAT: 0013-GTR19177097-01Size: 1 ml x 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0013-GTR19177097-01Size:1 ml x 10 mM (in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Dehydrocholic acid (Dehystolin) is a synthetically derived bile acid, prepared through the oxidation of cholic acid. It is utilized in research as a hydrocholeretic agent to study bile flow and secretion in both in vitro and in vivo experimental models.
CAS Number
81-23-2
Product Name Alternative
Dehystolin, Dehydrocholic acid, Decholin, Inhibitor, inhibit, Felacrinos, Sanocholen
Field of Research
Cell Biology, Metabolism Research, Pharmacology & Drug Discovery
Purity
95.14% (May vary between batches)
Solubility
10% DMSO+90% Saline:2 mg/mL (4.97 mM) ; H2O:< 1 mg/mL (insoluble or slightly soluble) ; DMSO:45 mg/mL (111.8 mM) ; Ethanol:12 mg/mL (29.81 mM)
Smiles
CC (CCC (O) =O) C1CCC2C3C (CC (=O) C12C) C1 (C) CCC (=O) CC1CC3=O
Molecular Formula
C24H34O5
Molecular Weight
402.52
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Dehydrocholic Acid

3,7,12-trioxo-5beta-cholanic acid is an oxo-5beta-cholanic acid in which three oxo substituents are located at positions 3, 7 and 12 on the cholanic acid skeleton. It has a role as a gastrointestinal drug. It is a 3-oxo-5beta-steroid, an oxo-5beta-cholanic acid, a 7-oxo steroid and a 12-oxo steroid. It is a conjugate acid of a 3,7,12-trioxo-5beta-cholan-24-oate.

CAS Number81-23-2
PubChem CID6674
IUPAC Name(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Molecular FormulaC24H34O5
Molecular Weight402.5
XLogP2.6
Topological Polar Surface Area88.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count29
Formal Charge0
Complexity756
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C
InChI
InChI=1S/C24H34O5/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/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
InChIKey
OHXPGWPVLFPUSM-KLRNGDHRSA-N
Chemical Structure
2D Structure
2D structure of Dehydrocholic Acid
CAS: 81-23-2
CID: 6674
Formula: C24H34O5
MW: 402.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight402.5
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass402.24062418
Monoisotopic Mass402.24062418
Topological Polar Surface Area88.5 Ų
Heavy Atom Count29
Formal Charge0
Complexity756
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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