Basic information
- CAS
10573-17-8- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
JWZBXKZZDYMDCJ-NYGMMZBPSA-N- Molecular formula
- C24H38O4
- Average molar mass
- 390.6 g/mol
- Monoisotopic mass
- 390.27700969
Overview
5alpha-Cholanic acid-3alpha-ol-6-one is a bile acid.
Names & identifiers
- Preferred name
- 3alpha-Hydroxy-6-oxo-5alpha-cholan-24-oic acid
- IUPAC
- (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
- English name
- 3-alpha-Hydroxy-6-oxo-5-alpha-cholan-24-oic acid
- Molecular formula
- C24H38O4
- Molecular weight
- 390.56
Names & synonyms
3alpha-Hydroxy-6-oxo-5alpha-cholan-24-oic acid10573-17-83-ALPHA-HYDROXY-6-OXO-5-ALPHA-CHOLAN-24-OIC ACID(4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acidNSC18168EINECS 234-159-4SCHEMBL11406748CHEBI:166720DTXSID701269292LMST04010148NSC 18168NSC-18168
Show more names
ALLOCHOLANIC ACID5-ALPHA-CHOLANIC ACIDMuricholic Acid Impurity 175α-CHOLANIC acid-3α-OL-6-ONE5-A-cholanic acid-3-A-ol-6-one5alpha-Cholanic acid 3a-ol-6-one5-ALPHA-CHOLANIC ACID-3-ALPHA-OL-6-ONE3α-Hydroxy-6-oxo-5α-cholan-24-oic acidCholan-24-oic acid, 3-hydroxy-6-oxo-, (3α,5α)-
3a-hydroxy-6-keto-5a-cholanoic acidFC1612503?-Hydroxy-6-oxo-5?-cholan-24-oic acidNS00052396Cholan-24-oic acid, (3.alpha.,5.alpha.)-3.alpha.-Hydroxy-6-keto-5.alpha.-cholanic acid(3I+/-,5I+/-)-3-Hydroxy-6-oxocholan-24-oic acid
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 645
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Bile acids and derivatives [ST04] -> C24 bile acids, alcohols, and derivatives [ST0401]
Physicochemical properties
- Melting point
- 189 · 189-190 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 545.9 · 545.9±25.0 °C(Predicted)
- Density
- 1.124 · 1.124±0.06 g/cm3(Predicted)
- pka
- 4.76 · 4.76±0.10(Predicted)
Chemistry & industry
Suppliers12 total
上海优宁维生物科技股份有限公司15921930842 15921930842 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
上海赛可锐生物科技有限公司021-58000709 13120558703 · [email protected]
廊坊市恒福源医药科技有限公司0316-2883537 19333636468 · [email protected]
上海维亦特生物科技有限公司15317051735 · [email protected]
廊坊市泽康医药科技有限公司0316-2883536 19333636468 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海智溯科生物科技有限公司021-58056897 15399714481 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Additional notes
DefinitionChEBI: 5alpha-Cholanic acid-3alpha-ol-6-one is a bile acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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