I(2)-D-Glucopyranose, cyclic 2,4-ester with 3-(6-carboxy-2,3,4-trihydroxyphenyl)tetrahydro-6-oxo-2H-pyran-2,4-dicarboxylic acid, 1-(3,4,5-trihydroxybenzoate)
Basic information
- CAS
17278-02-3- Standard SMILES
O=C1CC2C(=O)OC3C(OC(=O)c4cc(O)c(O)c(O)c4)OC(CO)C(OC(=O)c4cc(O)c(O)c(O)c4C2C(C(=O)O)O1)C3O- InChIKey
MAKJWXCOBXWQIK-UHFFFAOYSA-N- Molecular formula
- C27H24O19
- Average molar mass
- 652.5 g/mol
- Monoisotopic mass
- 652.09117853
Names & identifiers
- Preferred name
- I(2)-D-Glucopyranose, cyclic 2,4-ester with 3-(6-carboxy-2,3,4-trihydroxyphenyl)tetrahydro-6-oxo-2H-pyran-2,4-dicarboxylic acid, 1-(3,4,5-trihydroxybenzoate)
- IUPAC
- 11,12,13,22-tetrahydroxy-19-(hydroxymethyl)-3,6,16-trioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,7,17,20-tetraoxatetracyclo[16.3.1.04,9.010,15]docosa-10,12,14-triene-8-carboxylic acid
Names & synonyms
DTXSID30110005017278-02-3I(2)-D-Glucopyranose, cyclic 2,4-ester with 3-(6-carboxy-2,3,4-trihydroxyphenyl)tetrahydro-6-oxo-2H-pyran-2,4-dicarboxylic acid, 1-(3,4,5-trihydroxybenzoate)
Database identifiers
- CAS
17278-02-3- PubChem CID
- 165366356
- DTXSID
DTXSID301100050
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 314 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 5
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,200
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Compound notes
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