Sodium deoxycholate monohydrate - ≥99% , CAS No.145224-92-6

CAS: 145224-92-6 Cat. No.: S101405 Molecular Weight: 432.57 Beilstein Registry Number: 3643164 EC Number: 680-423-0 PubChem CID: 23679071

GRADE & PURITY ≥99%

Synonyms

sodium (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate hydrate | Sodium deoxycholate monohydrate, BioUltra, >=99.0% (NT) | Deoxycholic acid sodium salt monohydrate | Sod

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Sodium deoxycholate monohydrate is a lipid bile salt used in drug delivery systems.
Powerful solubilization agent; used in the solubilization of estrogen synthetase from human placental microsomes.

Specifications

Synonyms

sodium (4R)-4-[(1R, 3aS, 3bR, 5aR, 7R, 9aS, 9bS, 11S, 11aR)-7, 11-dihydroxy-9a, 11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate hydrate | Sodium deoxycholate monohydrate, BioUltra, >=99.0% (NT) | Deoxycholic acid sodium salt monohydrate | Sod

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488200510
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200510
• Canonical Smiles: CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.O.[Na+]
• IUPAC Name: sodium;(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-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;hydrate
• InChIKey: NDVHNZISGVSFMP-WTCAICSISA-M
• INCHI: 1S/C24H40O4.Na.H2O/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3;;/h14-21,25-26H,4-13H2,1-3H3,(H,27,28);;1H2/q;+1;/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;;/m1../s1
• Isomeric SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.O.[Na+]
• WGK Germany: 3
• PubChem CID: 23679071
• Molecular Weight: 432.57
• Beilstein: 3643164

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives
        • Level5 Hydroxy bile acids, alcohols and derivatives
          • Level6 Dihydroxy bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Hydroxy bile acids, alcohols and derivatives
• Direct Parent: Dihydroxy bile acids, alcohols and derivatives
• Alternative Parents: 3-alpha-hydroxysteroids 12-hydroxysteroids Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organic zwitterions Organic sodium salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Dihydroxy bile acid, alcohol, or derivatives - 3-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - Cyclic alcohol - Carboxylic acid salt - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Organic alkali metal salt - Monocarboxylic acid or derivatives - Organic sodium salt - Hydrocarbon derivative - Alcohol - Organic oxide - Organic oxygen compound - Organic salt - Carbonyl group - Organooxygen compound - Organic zwitterion - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. These are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HepG2 (196354 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water.
• Melt Point(°C): >300℃
• Molecular Weight: 432.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 432.285 Da
• Monoisotopic Mass: 432.285 Da
• Topological Polar Surface Area: 81.600 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 612.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

XLogP3

References

1. Xiaoting Wang, Shiyao Fu, Ying Han, Xuening Yang, Jing Wang, Xin Yang.  (2025)  Ursolic acid- betulinic acid-CCM NPs: A delivery system for improving the stability and bioavailability of CCM.  FOOD RESEARCH INTERNATIONAL,      [PMID:40032459] [10.1016/j.foodres.2025.115947]

2. Chuyue Xiang, Jian Gao, Haoxin Ye, Gerui Ren, Xiangjuan Ma, Hujun Xie, Sheng Fang, Qunfang Lei, Wenjun Fang.  (2020)  Development of ovalbumin-pectin nanocomplexes for vitamin D3 encapsulation: Enhanced storage stability and sustained release in simulated gastrointestinal digestion.  FOOD HYDROCOLLOIDS,      [PMID:] [10.1016/j.foodhyd.2020.105926]

3. Gerui Ren, Ruiqi Hu, Jiajun Mao, Xinpei Cai, Tianrong Wang, Xin Song, Wentao Wu, Caixin Zhuge, Min Huang, Hujun Xie, Kejun Cheng.  (2026)  From poor solubility to precision delivery: Zein–κ-carrageenan nanovehicles unlock dihydromyricetin's bioactive potential.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:41708022] [10.1016/j.ijbiomac.2026.150961]