Basic information
- CAS
31456-72-1- Standard SMILES
O=C1c2cc3c(c(O)c2C(=O)c2c(O)ccc(O)c21)[C@]1(O)C[C@H](O)O[C@@H]1O3- InChIKey
FBPGRTYADYGYRG-AHBCHLHISA-N- Molecular formula
- C18H12O9
- Average molar mass
- 372.3 g/mol
- Monoisotopic mass
- 372.04813196
Overview
Dothistromin is an anthraquinone.
Names & identifiers
- Preferred name
- (2R,3aR,12aS)-2,3,3a,12a-Tetrahydro-2,3a,4,6,9-pentahydroxyanthra(2,3-b)furo(3,2-d)furan-5,10-dione
- IUPAC
- (4R,6R,8S)-2,4,6,15,18-pentahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione
- English name
- dothistromin
- Molecular formula
- C18H12O9
- Molecular weight
- 372.28
Names & synonyms
Dothistromin31456-72-127USW980DLAnthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-2,3a,4,6,9-pentahydroxy-, (2R,3aR,12aS)-(4R,6R,8S)-2,4,6,15,18-pentahydroxy-7,9-dioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),11,14,16,18-hexaene-13,20-dione(4R,6R,8S)-2,4,6,15,18-pentahydroxy-7,9-dioxapentacyclo(10.8.0.03,10.04,8.014,19)icosa-1,3(10),11,14,16,18-hexaene-13,20-dioneRefChem:905834(2R,3aR,12aS)-2,3,3a,12a-Tetrahydro-2,3a,4,6,9-pentahydroxyanthra(2,3-b)furo(3,2-d)furan-5,10-dioneUNII-27USW980DLAnthra(2,3-b)furo(3,2-d)furan-5,10-dione, 2,3,3a,12a-tetrahydro-2,3a,4,6,9-pentahydroxy-, stereoisomer(2r,3ar,12as)-2,3a,4,6,9-pentahydroxy-2,3,3a,12a-tetrahydroanthra[2,3-b]furo[3,2-d]furan-5,10-dioneCHEBI:4704
Show more names
Dothistromin (1)(2R)-2,3,3aα,12aα-Tetrahydro-2β,3a,4,6,9-pentahydroxyanthra[2,3-b]furo[3,2-d]furan-5,10-dioneAnthra[2,3-b]furo[3,2-d]furan-5,10-dione, 2,3,3a,12a-tetrahydro-2,3a,4,6,9-pentahydroxy-, (2R,3aR,12aS)-
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 0
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 682
Physicochemical properties
- Boiling point
- 774.4 · 774.4±60.0 °C(Predicted)
- Density
- 1.974 · 1.974±0.06 g/cm3(Predicted)
- pka
- 5.57 · 5.57±0.60(Predicted)
- FDA UNII
- 27 USW980DL · 27USW980DL
Chemistry & industry
Additional notes
DefinitionChEBI: Dothistromin is an anthraquinone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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