Basic information
- CAS
88980-56-7- Standard SMILES
COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C- InChIKey
BDQNCUODBJZKIY-XESZMDDISA-N- Molecular formula
- C22H30O6
- Average molar mass
- 390.5 g/mol
- Monoisotopic mass
- 390.20423867
Overview
β-neoquassin has been reported in Quassia amara and Picrasma quassioides with data available.
Names & identifiers
- Preferred name
- Neoquassin, beta-
- IUPAC
- (1S,2S,6S,7S,9R,11S,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione
Names & synonyms
beta-NeoquassinNeoquassin, beta-UNII-FH9R6T61EGFH9R6T61EG.BETA.-NEOQUASSIN88980-56-7NEOQUASSIN, .BETA.-Picrasa-2,12-diene-1,11-dione, 16-hydroxy-2,12-dimethoxy-, (16beta)-PICRASA-2,12-DIENE-1,11-DIONE, 16-HYDROXY-2,12-DIMETHOXY-, (16.BETA.)-(1S,2S,6S,7S,9R,11S,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-3,16-dione(1S,2S,6S,7S,9R,11S,13R,17S)-11-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo(7.7.1.02,7.013,17)heptadeca-4,14-diene-3,16-dioneRefChem:202270
Show more names
FS-7537Q27277987
Database identifiers
- CAS
88980-56-7- PubChem CID
- 5320109
- UNII
- FH9R6T61EG
- Nikkaji
- J1.505.809I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 797
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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