Basic information
- Standard SMILES
O=C1OC[C@H]2O[C@H](c3c(O)cc(O)c4c3O[C@@H](c3ccc(O)c(O)c3)C[C@H]4O)[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O- InChIKey
VDJLIPIYACUUQP-HGFRIWQVSA-N- Molecular formula
- C49H36O27
- Average molar mass
- 1,056.8 g/mol
- Monoisotopic mass
- 1,056.14439589
Overview
Stenophynin A has been reported in Quercus salicina with data available.
Names & identifiers
- Preferred name
- Stenophynin A
- IUPAC
- (1R,2R,19S,20R,22R)-20-[(2R,4R)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone
Names & synonyms
Stenophynin A(1R,2R,19S,20R,22R)-20-((2R,4R)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo(20.17.0.02,19.05,10.011,16.026,31.032,37)nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone(1R,2R,19S,20R,22R)-20-[(2R,4R)-2-(3,4-dihydroxyphenyl)-4,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetroneRefChem:185549105330-40-3
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 468 Ų
- Hydrogen bond donors
- 17
- Hydrogen bond acceptors
- 27
- Rotatable bonds
- 2
- Heavy atoms
- 76
- Formal charge
- 0
- Complexity
- 2,140
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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