Basic information
- CAS
7786-84-7- Standard SMILES
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.[Mg+2]- InChIKey
JKWGGYRLJAHBMT-IOTIMKOBSA-L- Molecular formula
- C48H66MgO10
- Average molar mass
- 827.3 g/mol
- Monoisotopic mass
- 826.45064001
Names & identifiers
- Preferred name
- Magnesium dehydrocholate
- IUPAC
- magnesium bis((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)
- English name
- magnesium bis[3,7,12-trioxo-5beta-cholan-24-oate]
- Molecular formula
- C48H66MgO10
- Molecular weight
- 827.33664
Names & synonyms
Magnesium dehydrocholate7786-84-70ELP4NGB7DMagnesium bis(3,7,12-trioxo-5beta-cholan-24-oate)UNII-0ELP4NGB7DEINECS 232-105-4DTXSID40999060Cholan-24-oic acid, 3,7,12-trioxo-, magnesium salt, (5.beta.)-MAGNESIUM DEHYDROCHOLATE [WHO-DD]J268.690BNS00080886Magnesium bis(3,7,12-trioxocholan-24-oate)
Show more names
Magnesium bis[(5β)-3,7,12-trioxocholan-24-oate]magnesium bis[3,7,12-trioxo-5beta-cholan-24-oate]Bis(3,7,12-trioxo-5β-cholan-24-oic acid)magnesium salt
Q27236678MAGNESIUM 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 SALTCHOLAN-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
Database identifiers
- CAS
Properties
Computed structural properties
- Topological polar surface area
- 183 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 751
Physicochemical properties
- FDA UNII
- 0 ELP4NGB7D · 0ELP4NGB7D
Chemistry & industry
Suppliers1 total
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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