9, 1,2,3,4-Tetrahydro-1,2,3,4,5-pentahydroxy-7-methoxy-2-methyl-, (1alpha,2beta,3beta,4alpha)-
Basic information
- CAS
22268-16-2- Standard SMILES
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C(O)[C@H](O)[C@](C)(O)[C@H]1O- InChIKey
VSMBLBOUQJNJIL-PNRVRQOCSA-N- Molecular formula
- C16H16O8
- Average molar mass
- 336.29 g/mol
- Monoisotopic mass
- 336.08451746
Names & identifiers
- Preferred name
- 9, 1,2,3,4-Tetrahydro-1,2,3,4,5-pentahydroxy-7-methoxy-2-methyl-, (1alpha,2beta,3beta,4alpha)-
- IUPAC
- (2S,3R,4S)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
- English name
- Altersolanol A
- Molecular formula
- C16H16O8
- Molecular weight
- 336.29
Names & synonyms
NSC1739439, 1,2,3,4-tetrahydro-1,2,3,4,5-pentahydroxy-7-methoxy-2-methyl-, (1.alpha.,2.beta.,3.beta.,4.alpha.)-StemphylinAltersolanol A(1R)-1,2,3,4-Tetrahydro-1,2α,3α,4β,5-pentahydroxy-7-methoxy-2-methyl-9,10-anthracenedione9,10-Anthracenedione, 1,2,3,4-tetrahydro-1,2,3,4,5-pentahydroxy-7-methoxy-2-methyl-, (1R,2S,3R,4S)-
Database identifiers
- CAS
22268-16-2- PubChem CID
- 299946
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 1
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 613
Physicochemical properties
- Boiling point
- 656.9 · 656.9±55.0 °C(Predicted)
- Density
- 1.7 · 1.70±0.1 g/cm3(Predicted)
- pka
- 6.15 · 6.15±0.70(Predicted)
- form
- solid
- color
- Yellow-orange to brown
- FDA UNII
- 3 LU23BE3 · ZS3LU23BE3
Chemistry & industry
Applications
UsesAltersolanol A is a tetrahydroanthraquinone with phytotoxic and antibacterial activity.
Additional notes
DefinitionChEBI: Altersolanol A is a pentahydroxyanthraquinone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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