Magnesium dehydrocholate

Base Information

• Chemical Name: Magnesium dehydrocholate
• CAS No.: 7786-84-7
• Molecular Formula: C48H66MgO10
• Molecular Weight: 827.33664
• European Community (EC) Number: 232-105-4
• UNII: 0ELP4NGB7D
• DSSTox Substance ID: DTXSID40999060
• Nikkaji Number: J268.690B
• Wikidata: Q27236678
• Mol file: 7786-84-7.mol

Synonyms:Magnesium dehydrocholate;0ELP4NGB7D;7786-84-7;UNII-0ELP4NGB7D;Magnesium bis(3,7,12-trioxo-5beta-cholan-24-oate);EINECS 232-105-4;DTXSID40999060;Cholan-24-oic acid, 3,7,12-trioxo-, magnesium salt, (5.beta.)-;MAGNESIUM DEHYDROCHOLATE [WHO-DD];J268.690B;Magnesium bis(3,7,12-trioxocholan-24-oate);Q27236678;MAGNESIUM BIS(3,7,12-TRIOXO-5.BETA.-CHOLAN-24-OATE);MAGNESIUM BIS((5.BETA.)-3,7,12-TRIOXOCHOLAN-24-OATE);BIS(3,7,12-TRIOXO-5.BETA.-CHOLAN-24-OIC ACID)MAGNESIUM SALT;CHOLAN-24-OIC ACID, 3,7,12-TRIOXO-, MAGNESIUM SALT, (5.BETA.)- (2:1);MAGNESIUM (4R)-4-((5S,8R,9S,10S,13R,14S,17R)-10,13-DIMETHYL-3,7,12-TRIOXO-1,2,4,5,6,8,9,11,14,15,16,17-DODECAHYDROCYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOATE

Chemical Property of Magnesium dehydrocholate

Chemical Property:

• Boiling Point: 581.5oC at 760 mmHg
• Flash Point: 319.5oC
• PSA: 182.68000
• LogP: 5.47720
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 6
• Exact Mass: 826.4506400
• Heavy Atom Count: 59
• Complexity: 751

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C.CC(CCC(=O)[O-])C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C.[Mg+2]
• Isomeric SMILES: C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C.C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C.[Mg+2]