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Basic information
- Standard SMILES
CCc1ccc(Cc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(Br)c2C)cc1- InChIKey
YFVFERGZEHBXRN-LQDZTQBFSA-N- Molecular formula
- C20H25BrO5S
- Average molar mass
- 457.4 g/mol
Names & identifiers
- Preferred name
- (2R,3R,4S,5S,6R)-2-(3-bromo-5-(4-ethylbenzyl)-4-methylthiophen-2-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
- IUPAC
- (2R,3R,4S,5S,6R)-2-[3-bromo-5-[(4-ethylphenyl)methyl]-4-methylthiophen-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
Names & synonyms
CHEMBL1829088SCHEMBL455139YFVFERGZEHBXRN-LQDZTQBFSA-NBDBM50353897(2R,3R,4S,5S,6R)-2-(3-bromo-5-(4-ethylbenzyl)-4-methylthiophen-2-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Database identifiers
- PubChem CID
- 54597682
- ChEMBL
CHEMBL1829088
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 475
Related reactions
1 records
Compound notes
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