Basic information
- CAS
58690-20-3- Standard SMILES
O=C1OC[C@H]2OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c(O)c3)[C@@H]2OC(=O)c2cc(O)c(O)c3c2C2C1=CC(=O)[C@@](O)(O3)C2(O)O- InChIKey
QFJVFTCFAZSXCY-QTXLKUQUSA-N- Molecular formula
- C41H30O27
- Average molar mass
- 954.7 g/mol
- Monoisotopic mass
- 954.09744568
Overview
beta-D-Glucopyranose, cyclic 4-7:6-5-((2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate) has been reported in Cornus officinalis with data available.
Names & identifiers
- Preferred name
- beta-D-Glucopyranose, cyclic 4-7:6-5-((2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)
- IUPAC
- [(1S,8R,13R)-1,18,19,23,23-pentahydroxy-2,5,15-trioxo-10,11-bis[(3,4,5-trihydroxybenzoyl)oxy]-6,9,14,24-tetraoxapentacyclo[18.3.1.04,22.08,13.016,21]tetracosa-3,16,18,20-tetraen-12-yl] 3,4,5-trihydroxybenzoate
Names & synonyms
beta-D-Glucopyranose, cyclic 4-7:6-5-((2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate) 1,2,3-tris(3,4,5-trihydroxybenzoate)[pentahydroxy-trioxo-bis[(3,4,5-trihydroxybenzoyl)oxy][?]yl] 3,4,5-trihydroxybenzoate.beta.-D-Glucopyranose, cyclic 4.fwdarw.7:6.fwdarw.5-[(2S,6S)-3,6-dihydro-2,9,10,11,11-pentahydroxy-3-oxo-2,6-methano-2H-1-benzoxocin-5,7-dicarboxylate] 1,2,3-tris(3,4,5-trihydroxybenzoate)
Database identifiers
- CAS
58690-20-3- PubChem CID
- 471122
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 450 Ų
- Hydrogen bond donors
- 14
- Hydrogen bond acceptors
- 27
- Rotatable bonds
- 9
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,990
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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