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Product No: AA6321

Deoxycholic Acid, 95%

Name: Deoxycholic Acid
Brand: Chempure

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CAS Number

302-95-4

Molecular Weight

414.55

Formula

C24H39NaO4

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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
canonical smiles	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
inchi	InChI=1S/C24H40O4.Na/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);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
inchi key	FHHPUSMSKHSNKW-SMOYURAASA-M
molecular formula	C24H39NaO4
synonyms	Sodium deoxycholate 302-95-4 Deoxycholic acid sodium salt Sodium desoxycholate Deoxycholate sodium
Compound Description	Sodium deoxycholate is a bile acid salt. It contains a deoxycholate. A bile acid formed by bacterial action from cholate. It is usually conjugated with glycine or taurine. Deoxycholic acid acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent.

Computed Properties

Molecular Weight:	414.6 g/mol
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	4
Exact Mass:	414.27460400 g/mol
Monoisotopic Mass:	414.27460400 g/mol
Topological Polar Surface Area:	80.6 Å²
Heavy Atom Count:	29
Formal Charge:	0
Complexity:	612
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	10
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	2
Compound Is Canonicalized:	Yes

Related Compounds

Chenodiol

Ursodiol

Brexanolone

Cholic Acid

Deoxycholic Acid

Pregnanolone

Lithocholic acid

Allopregnanolone

Obeticholic Acid

Sodium deoxycholate

Hyodeoxycholic acid

Isoursodeoxycholic acid

Isolithocholic acid

3beta-Hydroxy-5alpha-pregnan-20-one

3alpha-Hydroxy-5alpha-pregnane-20-one

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Skin Irrit. 2 (13.51%) Eye Irrit. 2 (13.51%) STOT SE 3 (83.78%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (13.51%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (13.51%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (83.78%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
hazards summary	An irritant. Harmful by ingestion. See Deoxycholic acid.

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Certificate of Analysis

Lot Number

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CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

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
canonical smiles	CC(CCC(=O)[O-])C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.[Na+]
inchi	InChI=1S/C24H40O4.Na/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);/q;+1/p-1/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-;/m1./s1
inchi key	FHHPUSMSKHSNKW-SMOYURAASA-M
molecular formula	C24H39NaO4
synonyms	Sodium deoxycholate 302-95-4 Deoxycholic acid sodium salt Sodium desoxycholate Deoxycholate sodium
Compound Description	Sodium deoxycholate is a bile acid salt. It contains a deoxycholate. A bile acid formed by bacterial action from cholate. It is usually conjugated with glycine or taurine. Deoxycholic acid acts as a detergent to solubilize fats for intestinal absorption, is reabsorbed itself, and is used as a choleretic and detergent.

Computed Properties

Molecular Weight:	414.6 g/mol
Hydrogen Bond Donor Count:	2
Hydrogen Bond Acceptor Count:	4
Rotatable Bond Count:	4
Exact Mass:	414.27460400 g/mol
Monoisotopic Mass:	414.27460400 g/mol
Topological Polar Surface Area:	80.6 Å²
Heavy Atom Count:	29
Formal Charge:	0
Complexity:	612
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	10
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	2
Compound Is Canonicalized:	Yes

Related Compounds

Chenodiol

Ursodiol

Brexanolone

Cholic Acid

Deoxycholic Acid

Pregnanolone

Lithocholic acid

Allopregnanolone

Obeticholic Acid

Sodium deoxycholate

Hyodeoxycholic acid

Isoursodeoxycholic acid

Isolithocholic acid

3beta-Hydroxy-5alpha-pregnan-20-one

3alpha-Hydroxy-5alpha-pregnane-20-one

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (100%) Skin Irrit. 2 (13.51%) Eye Irrit. 2 (13.51%) STOT SE 3 (83.78%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (13.51%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (13.51%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (83.78%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
hazards summary	An irritant. Harmful by ingestion. See Deoxycholic acid.

Product No: AA6321

Deoxycholic Acid, 95%

Product No: AA6321

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AA6321

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

Related Compounds

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?