Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3alpha,5beta,7beta)-

HCID 9801465

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Basic information

CAS: 10538-55-3
Standard SMILES: COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GRQROVWZGGDYSW-ZQMFMVRBSA-N
Molecular formula: C25H42O4
Average molar mass: 406.6 g/mol
Monoisotopic mass: 406.30830982

Overview

Ursodeoxycholic Acid Methyl Ester is a cholanoid.

Names & identifiers

Preferred name: Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3alpha,5beta,7beta)-
IUPAC: methyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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
English name: Deoxyursocholic acid methyl ester
Molecular formula: C25H42O4
Molecular weight: 406.6

Names & synonyms

10538-55-3Cholan-24-oic acid, 3,7-dihydroxy-, methyl ester, (3alpha,5beta,7beta)-RefChem:1081464Ursodeoxycholic Acid Methyl EsterMethyl Ursodeoxycholatemethyl (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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]pentanoateMethyl (R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoateMethyl 3alpha,7beta-Dihydroxy-5beta-cholan-24-oate(R)-methyl 4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoateUrsodeoxycholic Acid EP Impurity GJDK7DZ3PSJursodeoxycholate methyl ester

Show more names

3α,7β-dihydroxy-5β-cholan-24-oic acid methyl esterUrsodiol Impurity GEmtricitabine Impurity 34Ursodeoxycholic Acid Impurity GChenodeoxycholic Acid Impurity 7Chenodeoxycholic Acid Impurity GDeoxyursocholic acid methyl esterChenodeoxycholic Acid EP Impurity GUrosodeoxycholic Acid EP Impurity G

24-O-methylursodeoxycholic acidCHEMBL1254733SCHEMBL17175003DTXSID50430934CHEBI:1811203alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid Methyl esterAKOS030240567FU28647

Database identifiers

CAS: 10538-55-3
PubChem CID: 9801465
DTXSID: DTXSID50430934
ChEMBL: CHEMBL1254733
ChEBI: CHEBI:181120
UNII: JDK7DZ3PSJ
Nikkaji: J21.481G

Properties

Computed structural properties

XLogP: 5.2
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 5
Heavy atoms: 29
Formal charge: 0
Complexity: 620

Physicochemical properties

Melting point: 142 · 142-143°C
Boiling point: 507.6 · 507.6±25.0 °C(Predicted)
Density: 1.089 · 1.089±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
form: Solid
pka: 14.79 · 14.79±0.70(Predicted)
color: White to Off-White
FDA UNII: 7 DZ3PSJ · JDK7DZ3PSJ

Chemistry & industry

Applications

UsesUrsodeoxycholic Acid Methyl Ester (Ursodeoxycholic Acid EP Impurity G) is a precursor to manufacture UDCA (Ursodeoxycholic acid) which is useful for cholesterol gallstone dissolution and fish growth promoter.

Suppliers60 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

济南百隆化学有限公司[email protected] · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

合肥翰刚医药科技有限公司+8618062405514 · [email protected]

Additional notes

DefinitionChEBI: Ursodeoxycholic Acid Methyl Ester is a cholanoid.

Related reactions

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