(3alpha,5beta,7beta)-3-(beta-D-Glucopyranosyloxy)-7-hydroxycholan-24-oic acid
Basic information
- CAS
139026-50-9- Standard SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
QRLIJDGVRXVHQD-CYIRBYAUSA-N- Molecular formula
- C30H50O9
- Average molar mass
- 554.7 g/mol
- Monoisotopic mass
- 554.34548317
Overview
RN given for (3alpha,5beta,7beta)-isomer
Names & identifiers
- Preferred name
- (3alpha,5beta,7beta)-3-(beta-D-Glucopyranosyloxy)-7-hydroxycholan-24-oic acid
- IUPAC
- (4R)-4-[(3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
- English name
- 3-glucosido-chenodeoxycholic acid
- Molecular formula
- C30H50O9
- Molecular weight
- 554.7126
Names & synonyms
3-Glucosido-chenodeoxycholic acidUrsodeoxycholic acid glucosideYK2K6N3ZVU3-Glc-chenodeoxycholic acid139026-50-9DTXSID80160873RefChem:905951DTXCID7083364(3alpha,5beta,7beta)-3-(beta-D-Glucopyranosyloxy)-7-hydroxycholan-24-oic acidUNII-YK2K6N3ZVU3alpha-(beta-D-Glucopyranosyloxy)-7beta-hydroxy-5beta-cholan-24-oic acid(3.ALPHA.,5.BETA.,7.BETA.)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXYCHOLAN-24-OIC ACID
Show more names
(R)-4-((3R,5R,7S,8R,9S,10S,13R,14S,17R)-7-HYDROXY-10,13-DIMETHYL-3-(((2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDRO-2H-PYRAN-2-YL)OXY)HEXADECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-17-YL)PENTANOIC ACIDCHOLAN-24-OIC ACID, 3-(.BETA.-D-GLUCOPYRANOSYLOXY)-7-HYDROXY-, (3.ALPHA.,5.BETA.,7.BETA.)-
Database identifiers
- CAS
139026-50-9
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 157 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 884
Physicochemical properties
- FDA UNII
- 2 K6N3ZVU · YK2K6N3ZVU
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Related reactions
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Compound notes
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