| Identification | Back Directory | [Name]
4-[(5S,7S,8S,10S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid | [CAS]
2955-27-3 | [Synonyms]
Ursocholate
Ursocholic acid
7-Epicholic Acid
Ursodiol Impurity D
7β-Hydroxyisocholic Acid
Chenodeoxycholic Acid Impurity 4
Ursodeoxycholic Acid EP Impurity D
Chenodeoxycholic Acid EP Impurity D
Cholan-24-oic acid,3,7,12-trihydroxy-, (3a,5b,7b,12a)-
Ursodeoxycholic Acid Impurity 4（Ursodeoxycholic Acid EP Impurity D）
Ursocholic Acid (Chenodeoxycholic Acid EP Impurity D, Ursodeoxycholic Acid EP Impurity D)
(4R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
4-[(5S,7S,8S,10S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4-[(5S,7S,8S,10S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid USP/EP/BP
Ursodeoxycholic Acid EP Impurity D/Ursocholic Acid/(R)-4-((3R,5S,7S,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid | [EINECS(EC#)]
200-258-5 | [Molecular Formula]
C24H40O5 | [MDL Number]
MFCD25563269 | [MOL File]
2955-27-3.mol | [Molecular Weight]
408.58 |
| Chemical Properties | Back Directory | [Melting point ]
144 °C | [Boiling point ]
489.08°C (rough estimate) | [density ]
1.0263 (rough estimate) | [refractive index ]
1.5400 (estimate) | [storage temp. ]
Refrigerator | [solubility ]
DMSO (Slightly), Ethanol (Slightly, Sonicated), Methanol (Slightly) | [form ]
Solid | [pka]
4.76±0.10(Predicted) | [color ]
White to Pale Beige | [Water Solubility ]
682.3mg/L(25 ºC) | [InChIKey]
BHQCQFFYRZLCQQ-SURSGXJKNA-N | [SMILES]
O[C@H]1C[C@]2([H])C[C@H](O)CC[C@]2(C)[C@@]2([H])C[C@H](O)[C@@]3([C@@]([H])([C@H](C)CCC(=O)O)CC[C@@]3([H])[C@]12[H])C |&1:1,3,6,10,12,15,17,18,20,29,31,r| |
| Hazard Information | Back Directory | [Chemical Properties]
White to Off-White Solid | [Uses]
Ursodeoxycholic acid (U850000) impurity. | [Definition]
ChEBI: Ursocholic acid is a bile acid that is 5beta-cholan-24-oic acid bearing three hydroxy substituents at positions 3alpha, 7beta and 12alpha. It has a role as a human urinary metabolite and an EC 1.1.1.159 (7alpha-hydroxysteroid dehydrogenase) inhibitor. It is a bile acid, a 3alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a C24-steroid, a trihydroxy-5beta-cholanic acid and a 7beta-hydroxy steroid. It is a conjugate acid of an ursocholate. |
| Spectrum Detail | Back Directory | [Spectrum Detail]
4-[(5S,7S,8S,10S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid(2955-27-3)1HNMR
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