(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid
Basic information
- CAS
99794-82-8- Standard SMILES
C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
YRKZDONPVFEWNN-CNEWWJQRSA-N- Molecular formula
- C32H53NO11S
- Average molar mass
- 659.8 g/mol
- Monoisotopic mass
- 659.33393268
Names & identifiers
- Preferred name
- (3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid
- IUPAC
- (2S,3S,4S,5R,6R)-6-[[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-oxo-5-(2-sulfoethylamino)pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid(3alpha,5beta)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-beta-D-Glucopyranosiduronic acid(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronate(3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-beta-delta-Glucopyranosiduronate(2S,3S,4S,5R,6R)-6-{[(1S,2S,7R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-4-[(2-sulfoethyl)carbamoyl]butan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Database identifiers
- CAS
99794-82-8- PubChem CID
- 53477751
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 208 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 10
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,190
Experimental & physicochemical properties
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
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Compound notes
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