Pseudosemiglabrin
Basic information
- CAS
75444-25-6- Standard SMILES
CC(=O)O[C@@H]1[C@@H]2c3c(ccc4c(=O)cc(-c5ccccc5)oc34)O[C@@H]2OC1(C)C- InChIKey
XTIQPKJOGKMOSY-KSEOMHKRSA-N- Molecular formula
- C23H20O6
- Average molar mass
- 392.4 g/mol
- Monoisotopic mass
- 392.12598835
Overview
Pseudosemiglabrin has been reported in Cuscuta hyalina, Tephrosia nubica, and other organisms with data available.
Names & identifiers
- Preferred name
- Pseudosemiglabrin
- IUPAC
- [(12R,15R,16S)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl] acetate
- English name
- Semiglabrin
- Molecular formula
- C23H20O6
- Molecular weight
- 392.4
Names & synonyms
Pseudosemiglabrin75444-25-6DTXSID50226359[(12R,15R,16S)-14,14-Dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),4,8-tetraen-15-yl] acetate((12R,15R,16S)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo(8.6.0.02,7.012,16)hexadeca-1(10),2(7),4,8-tetraen-15-yl) acetateRefChem:930187DTXCID00148850((12S,15S,16R)-14,14-dimethyl-6-oxo-4-phenyl-3,11,13-trioxatetracyclo(8.6.0.02,7.012,16)hexadeca-1(10),2(7),4,8-tetraen-15-yl) acetateCHEMBL376949SCHEMBL32689652(7aR,10R,10aS)-9,9-Dimethyl-4-oxo-2-phenyl-7a,9,10,10a-tetrahydro-4H-furo[3',2':4,5]furo[2,3-h][1]benzopyran-10-yl acetate4H-Furo(3',2':4,5)furo(2,3-h)-1-benzopyran-4-one, 10-(acetyloxy)-7a,9,10,10a-tetrahydro-9,9-dimethyl-2-phenyl-, (7aalpha,10beta,10aalpha)-(-)-
Show more names
Semiglabrin4H-Furo[3',2':4,5]furo[2,3-h]-1-benzopyran-4-one, 10-(acetyloxy)-7a,9,10,10a-tetrahydro-9,9-dimethyl-2-phenyl-, (7aS,10S,10aR)-
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 71.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 721
Physicochemical properties
- Melting point
- 169 · 169-171 °C(Solv: methanol (67-56-1))
- Boiling point
- 517.2 · 517.2±50.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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