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2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid | CAS No. 81-24-3

2-{[(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid

Basic Information

Chemical_Structure_Of

CAS Number

81-24-3

Molecular Formula

C26H45NO7S

Molecular Weight

515.71 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Fine Chemicals Surfactants Anionic Surfactants

Polymers and Plastics Thermoplastics Polyolefins

Basic Physical Properties

Physical State

Powder

Melting Point

125°C (rough estimate)

Density

1.0902 (rough estimate)

Solubility

N/A

Refractive Index

1.5650 (estimate)

Specific Rotation

D18 +38.8° (c = 2 in alcohol)

SMILES

CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

InChI

InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1

InChIKey

WBWWGRHZICKQGZ-HZAMXZRMSA-N

LogP

2.368100000000001

pKa

1.4(at 25℃)

Topological Polar Surface Area

144.16 Å²

Hydrogen Bond Donor/Acceptor

5 / 8

Complexity

891

Safety Information

View Safety Information

Storage Conditions

2-8℃

Toxicity

LD50 in newborn rats: 380 mg/kg (Klaassen)

Synonyms & References

English

Ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-
Taurocholate
81-24-3
NSC25505
3.BETA.-HYDROXYDINOR-5-CHOLENIC ACID
3alpha,7alpha,12alpha-Trihydroxy-5beta-cholanic acid 24-taurine
N-choloyl-taurine
ethanesulfonic acid, 2-[[(3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-
AB01275537-01
Taurocholic acid sodium salt hydrate
CS-0013819
2-{[(3beta,5beta,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid
CHEMBL224867
N-(3Alpha,7Alpha,12Alpha-trihydroxy-5Beta-cholan-24-oyl)-taurine
2-[(3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholan-24-yl)amino]ethanesulfonic acid
2-[(3.alpha.,12.alpha.-Trihydroxy-24-oxo-5.beta.-cholan-24-yl)amino]ethanesulfonic acid
TAUROCHOLIC ACID
Taurine, N-choloyl-
HMS2090N18
Ethanesulfonic acid, 2-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-
2-(((3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-3,7,12-TRIHYDROXY-24-OXOCHOLAN-24-YL)AMINO)ETHANESULFONIC ACID
Choloyl-taurine
BIDD:PXR0195
NSC 25505
Taurine Cholate
5E090O0G3Z
HSDB 832
Spectrum5_002015
MS-29575
Ethanesulfonic acid,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-
Cholic acid taurine conjugate

MDL Number

MFCD00053458

Related Compounds

N-[(3S)-1-(Dimethylcarbamoyl)-3-pyrrolidinyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide structure

N-[(3S)-1-(Dimethylcarbamoyl)-3-pyrrolidinyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

CAS Number: 1013920-15-4

Molecular Formula: C23H26FN5O3

7-Methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid structure

7-Methylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid

CAS Number: 1016505-59-1

Molecular Formula: C8H7N3O2

(10,10,10-~2~H_3_)Decanoic acid structure

(10,10,10-~2~H_3_)Decanoic acid

CAS Number: 102611-15-4

Molecular Formula: C10H17D3O2

Methyl 8-methylquinoline-7-carboxylate structure

Methyl 8-methylquinoline-7-carboxylate

CAS Number: 1030846-94-6

Molecular Formula: C12H11NO2

2-Fluoro-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoic acid structure

2-Fluoro-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)benzoic acid

CAS Number: 1048919-15-8

Molecular Formula: C12H14FNO4

4,6-Nonadecadiyn-1-ol structure

4,6-Nonadecadiyn-1-ol

CAS Number: 1071447-01-2

Molecular Formula: C19H32O

1,5,8-Trihydroxy-3-methoxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one structure

1,5,8-Trihydroxy-3-methoxy-2-(3-methyl-2-buten-1-yl)-9H-xanthen-9-one

CAS Number: 110187-11-6

Molecular Formula: C19H18O6

Azithromycin EP Impurity J structure

Azithromycin EP Impurity J

CAS Number: 117693-41-1

Molecular Formula: C30H58N2O9

9-Benzyl-2,9-diazaspiro[5.5]undecane dihydrochloride structure

9-Benzyl-2,9-diazaspiro[5.5]undecane dihydrochloride

CAS Number: 1198286-24-6

Molecular Formula: C16H26Cl2N2

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