Basic information
- Standard SMILES
CC(=O)OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4ccc(C=O)c(F)c4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O- InChIKey
NDPBWCZEFRUBOR-IFUGWHCZSA-N- Molecular formula
- C32H30ClFO10S
- Average molar mass
- 661.1 g/mol
- Monoisotopic mass
- 660.1232242
Names & identifiers
- Preferred name
- 1-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-4-chloro-3-(5-(3-fluoro-4-formylphenyl)-2-thienylmethyl)benzene
- IUPAC
- [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[5-(3-fluoro-4-formylphenyl)thiophen-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
Names & synonyms
SCHEMBL153904NDPBWCZEFRUBOR-IFUGWHCZSA-N1-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-4-chloro-3-(5-(3-fluoro-4-formylphenyl)-2-thienylmethyl)benzene1-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-4-chloro3-(5-(3-fluoro-4-formylphenyl)-2-thienylmethyl)benzene
Database identifiers
- PubChem CID
- 86601075
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 14
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
6 records
Compound notes
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