Mulberrofuran U
Basic information
- CAS
152551-91-2- Standard SMILES
CC(C)=CCc1c(O)ccc2cc(-c3cc(O)c([C@@H]4C=C(C)C[C@@H](c5ccc(O)cc5O)[C@@H]4C(=O)c4ccc(O)cc4O)c(O)c3)oc12- InChIKey
TZOIGLRIMJUSFR-WEPHICOPSA-N- Molecular formula
- C39H36O9
- Average molar mass
- 648.7 g/mol
- Monoisotopic mass
- 648.23593272
Overview
Mulberrofuran U has been reported in Morus insignis with data available.
Names & identifiers
- Preferred name
- Mulberrofuran U
- IUPAC
- [(1S,2R,6R)-2-[2,6-dihydroxy-4-[6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl]phenyl]-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl]-(2,4-dihydroxyphenyl)methanone
- English name
- mulberrofuran U
- Molecular formula
- C39H36O9
- Molecular weight
- 648.7
Names & synonyms
Mulberrofuran U152551-91-2RefChem:160007((1S,2R,6R)-2-(2,6-dihydroxy-4-(6-hydroxy-7-(3-methylbut-2-enyl)-1-benzofuran-2-yl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methylcyclohex-3-en-1-yl)-(2,4-dihydroxyphenyl)methanoneSCHEMBL30135396DTXSID00934538(1R-(1alpha,2alpha,6beta))-(2-(2,6-Dihydroxy-4-(6-hydroxy-7-(3-methyl-2-butenyl)-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)methanone(2-(2,6-Dihydroxy-4-(6-hydroxy-7-(3-methyl-2-butenyl)-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)methanone (1R-(1alpha,2alpha,6beta))-(2,4-Dihydroxyphenyl){(2~1~R,2~2~S,2~3~R)-1~2~,1~6~,3~2~,3~4~-tetrahydroxy-1~4~-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-yl}methanone(2,4-Dihydroxyphenyl){1~2~,1~6~,3~2~,3~4~-tetrahydroxy-1~4~-[6-hydroxy-7-(3-methylbut-2-en-1-yl)-1-benzofuran-2-yl]-2~5~-methyl-2~1~,2~2~,2~3~,2~4~-tetrahydro[1~1~,2~1~:2~3~,3~1~-terphenyl]-2~2~-yl}methanoneMethanone, (2-(2,6-dihydroxy-4-(6-hydroxy-7-(3-methyl-2-butenyl)-2-benzofuranyl)phenyl)-6-(2,4-dihydroxyphenyl)-4-methyl-3-cyclohexen-1-yl)(2,4-dihydroxyphenyl)-, (1R-(1alpha,2alpha,6beta))-
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- Boiling point
- 836.31 · 836.310±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.38 · 1.380±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.665 · 7.665±0.35(predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…