6-Demethylgriseofulvin glucuronide
Basic information
- CAS
20169-21-5- Standard SMILES
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(OC)c1C2=O- InChIKey
GRSDPCXCWCDMOY-DAAJYQLGSA-N- Molecular formula
- C22H23ClO12
- Average molar mass
- 514.9 g/mol
- Monoisotopic mass
- 514.0878039
Names & identifiers
- Preferred name
- 6-Demethylgriseofulvin glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-[(2S,5'R)-7-chloro-1',4-dimethoxy-5'-methyl-3,3'-dioxospiro[1-benzofuran-2,6'-cyclohexene]-6-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Names & synonyms
6-Demethylgriseofulvin glucuronideDTXSID90110544620169-21-57-Chloro-2a(2),4-dimethoxy-6a(2)-methyl-3,4a(2)-dioxospiro[benzofuran-2(3H),1a(2)-[2]cyclohexen]-6-yl I(2)-D-glucopyranosiduronic acid
Database identifiers
- CAS
20169-21-5- PubChem CID
- 165367103
- DTXSID
DTXSID901105446
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 178 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 5
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 909
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Compound notes
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